(4s)-4-[[(2s,3r)-2-amino-3-hydroxybutanoyl]amino]-5-[[2-[[(2s,3r)-1-[[(2s)-1-[[(2s)-1-[(2s)-2-[[(2s)-1-[[(1s,4s,10s,13s,19s,22s,25s,29r,30s,33s,43s)-4-benzyl-43-[[(1s)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Structural Information

Molecular Formula

C₁₀₂H₁₄₂N₂₄O₃₂

SMILES

C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H]3CCC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC2=O)CC5=CC=CC=C5)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C102H142N24O32/c1-49(2)40-65-88(142)111-63-32-35-78(136)157-48-71-93(147)117-69(91(145)115-65)45-79(137)158-53(7)83(98(152)119-66(41-55-26-28-57(129)29-27-55)89(143)110-60(85(139)120-70(42-54-18-9-8-10-19-54)99(153)125-38-16-24-72(125)95(149)121-71)22-13-14-36-106-74(130)44-68(116-86(63)140)90(144)114-64(101(155)156)23-15-37-107-102(104)105)124-92(146)67(43-56-46-108-59-21-12-11-20-58(56)59)118-94(148)73-25-17-39-126(73)100(154)81(50(3)4)123-87(141)62(31-34-77(134)135)113-97(151)82(52(6)128)122-75(131)47-109-84(138)61(30-33-76(132)133)112-96(150)80(103)51(5)127/h8-12,18-21,26-29,46,49-53,60-73,80-83,108,127-129H,13-17,22-25,30-45,47-48,103H2,1-7H3,(H,106,130)(H,109,138)(H,110,143)(H,111,142)(H,112,150)(H,113,151)(H,114,144)(H,115,145)(H,116,140)(H,117,147)(H,118,148)(H,119,152)(H,120,139)(H,121,149)(H,122,131)(H,123,141)(H,124,146)(H,132,133)(H,134,135)(H,155,156)(H4,104,105,107)/t51-,52-,53-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,80+,81+,82+,83+/m1/s1

InChIKey

XBTJRTITHOCUBJ-RTESABESSA-N

Compound name

(4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,4S,10S,13S,19S,22S,25S,29R,30S,33S,43S)-4-benzyl-43-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-33-[(4-hydroxyphenyl)methyl]-29-methyl-22-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-30-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 155802410