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

Systemtic Name: (2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]glutaric acid Formula: C54H92N12O14 MolecularWeight: 1133.38028

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C54H92N12O14/c1-7-33(6)45(53(78)62-39(54(79)80)23-25-43(69)70)66-49(74)37(21-13-16-28-57)61-50(75)40(29-31(2)3)63-51(76)41(30-34-17-9-8-10-18-34)64-52(77)44(32(4)5)65-48(73)36(20-12-15-27-56)60-47(72)38(22-24-42(67)68)59-46(71)35(58)19-11-14-26-55/h8-10,17-18,31-33,35-41,44-45H,7,11-16,19-30,55-58H2,1-6H3,(H,59,71)(H,60,72)(H,61,75)(H,62,78)(H,63,76)(H,64,77)(H,65,73)(H,66,74)(H,67,68)(H,69,70)(H,79,80)/t33-,35-,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1