Other peptides

Cas#: 185413-30-3        Compound CID:  16135237

Formula:  C₉₆H₁₂₃N₁₉O₂₂        Molecular Weight: 1895.12

IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]azetidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

SMILES: CC(C)CC(C(=O)N)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3CCN3C(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)CNC(=O)C7CCCN7C(=O)C(C(C)O)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C

InChIKey: VASLMBMCJADVGR-XQDBXYBUSA-N

InChI: InChI=1S/C96H123N19O22/c1-51(2)41-69(83(98)124)107-92(133)77-24-16-38-113(77)95(136)75(42-52(3)4)111-84(125)53(5)102-86(127)71(44-57-25-29-61(118)30-26-57)110-93(134)78-37-40-115(78)94(135)68(33-35-79(97)120)106-88(129)72(45-58-27-31-62(119)32-28-58)108-89(130)73(46-59-48-99-65-21-13-11-19-63(59)65)104-80(121)50-101-91(132)76-23-15-39-114(76)96(137)82(54(6)116)112-90(131)74(47-60-49-100-66-22-14-12-20-64(60)66)109-85(126)67(34-36-81(122)123)105-87(128)70(103-55(7)117)43-56-17-9-8-10-18-56/h8-14,17-22,25-32,48-49,51-54,67-78,82,99-100,116,118-119H,15-16,23-24,33-47,50H2,1-7H3,(H2,97,120)(H2,98,124)(H,101,132)(H,102,127)(H,103,117)(H,104,121)(H,105,128)(H,106,129)(H,107,133)(H,108,130)(H,109,126)(H,110,134)(H,111,125)(H,112,131)(H,122,123)/t53-,54+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,82-/m0/s1

SMILES: OC[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCC(=O)O)Cc1ccccc1)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N)CCCCNC(=O)CCCCCN1c2ccc(cc2C(/C/1=C/C=C/C=C/C1=[N+](CCCCS(=O)(=O)O)c2c(C1(C)CCCCS(=O)(=O)O)cc(cc2)S(=O)(=O)[O-])(C)C)S(=O)(=O)O)[C@H](O)C)CCC(=O)O)[C@H](O)C)CCC(=O)O)Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H](NC(=O)C)C

InChIKey: UQYUYHHXESUXGH-ABPLELQPSA-N

InChI: InChI=1S/C156H212N34O52S8/c1-85(169-88(4)195)135(212)165-76-126(202)171-111(80-192)145(222)184-114-83-245-244-82-113(183-144(221)109(69-92-72-162-100-31-17-16-30-97(92)100)179-148(225)112-81-243-246-84-115(182-143(220)108(178-147(114)224)68-91-41-45-94(197)46-42-91)149(226)180-110(79-191)137(214)168-78-128(204)189-62-27-35-119(189)153(230)190-63-26-34-118(190)150(227)174-102(33-25-59-161-154(158)159)138(215)176-106(66-89-28-11-8-12-29-89)141(218)172-104(139(216)181-112)50-55-130(207)208)146(223)177-107(67-90-39-43-93(196)44-40-90)142(219)173-105(51-56-131(209)210)140(217)186-133(87(3)194)152(229)175-103(49-54-129(205)206)136(213)166-77-127(203)185-132(86(2)193)151(228)167-74-124(200)163-73-123(199)164-75-125(201)170-101(134(157)211)32-18-20-58-160-122(198)38-15-10-21-60-187-116-52-47-95(249(237,238)239)70-98(116)155(5,6)120(187)36-13-9-14-37-121-156(7,57-19-23-64-247(231,232)233)99-71-96(250(240,241)242)48-53-117(99)188(121)61-22-24-65-248(234,235)236/h8-9,11-14,16-17,28-31,36-37,39-48,52-53,70-72,85-87,101-115,118-119,132-133,162,191-194H,10,15,18-27,32-35,38,49-51,54-69,73-84H2,1-7H3,(H39-,157,158,159,160,161,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,195,196,197,198,199,200,201,202,203,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,231,232,233,234,235,236,237,238,239,240,241,242)/t85-,86+,87+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,118-,119-,132-,133-,156?/m0/s1