(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-azanyl-2-[2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoic acid

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-azanyl-2-[2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxoethyl]amino]-1,4-dioxobutyl]amino]-3-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxohexyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-keto-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]hexanoic acid Formula: C52H86N14O17 MolecularWeight: 1179.32284

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CCCCN)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C52H86N14O17/c1-4-28(2)42(65-49(79)36(25-38(57)68)59-39(69)27-58-44(74)31(56)16-8-11-21-53)50(80)64-37(26-41(72)73)47(77)60-32(17-9-12-22-54)45(75)63-35(24-30-14-6-5-7-15-30)48(78)66-43(29(3)67)51(81)61-33(19-20-40(70)71)46(76)62-34(52(82)83)18-10-13-23-55/h5-7,14-15,28-29,31-37,42-43,67H,4,8-13,16-27,53-56H2,1-3H3,(H2,57,68)(H,58,74)(H,59,69)(H,60,77)(H,61,81)(H,62,76)(H,63,75)(H,64,80)(H,65,79)(H,66,78)(H,70,71)(H,72,73)(H,82,83)/t28-,29+,31-,32-,33-,34-,35-,36-,37-,42-,43-/m0/s1