(2S)-4-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: (2S)-4-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoic acid Openeye Name: (2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxo-butanoic acid CAS Name: (2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-4-oxobutanoic acid IUPAC Name: (2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid Traditional Name: (2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-keto-butyric acid Formula: C53H72N12O14 MolecularWeight: 1101.21078

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C)C(=O)NCC(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N

InChI

InChI=1S/C53H72N12O14/c1-4-28(2)45(65-48(73)38(11-7-8-20-54)61-47(72)36(55)23-32-25-57-37-10-6-5-9-35(32)37)52(77)63-40(22-31-14-18-34(68)19-15-31)50(75)64-42(27-66)51(76)62-39(21-30-12-16-33(67)17-13-30)49(74)59-29(3)46(71)58-26-44(70)60-41(53(78)79)24-43(56)69/h5-6,9-10,12-19,25,28-29,36,38-42,45,57,66-68H,4,7-8,11,20-24,26-27,54-55H2,1-3H3,(H2,56,69)(H,58,71)(H,59,74)(H,60,70)(H,61,72)(H,62,76)(H,63,77)(H,64,75)(H,65,73)(H,78,79)/t28-,29-,36-,38-,39-,40-,41-,42-,45-/m0/s1