(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[2-[[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-1-oxopropyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-keto-pentanoyl]prolyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]prolyl]amino]-4-methyl-valeric acid Formula: C51H69N11O12 MolecularWeight: 1028.16006

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)CNC(=O)C6CCCN6C(=O)C(CCC(=O)N)NC(=O)C(C)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC(C)C)C(=O)O)N

InChI

InChI=1S/C51H69N11O12/c1-28(2)23-38(51(73)74)59-47(69)41-13-8-22-62(41)50(72)37(25-31-26-54-34-10-5-4-9-33(31)34)58-46(68)40-12-7-21-61(40)49(71)36(24-30-14-16-32(63)17-15-30)56-43(65)27-55-45(67)39-11-6-20-60(39)48(70)35(18-19-42(53)64)57-44(66)29(3)52/h4-5,9-10,14-17,26,28-29,35-41,54,63H,6-8,11-13,18-25,27,52H2,1-3H3,(H2,53,64)(H,55,67)(H,56,65)(H,57,66)(H,58,68)(H,59,69)(H,73,74)/t29-,35-,36-,37-,38-,39-,40-,41-/m0/s1