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

Systemtic Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]glutaric acid Formula: C52H82N14O20 MolecularWeight: 1223.28928

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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(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N

Isomeric SMILES

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

InChI

InChI=1S/C52H82N14O20/c1-5-26(4)41(50(84)61-32(51(85)86)15-18-39(72)73)66-49(83)36(24-68)65-45(79)30(13-16-37(54)69)59-47(81)34(22-40(74)75)63-44(78)31(14-17-38(70)71)60-48(82)35(23-67)64-43(77)29(12-9-19-57-52(55)56)58-46(80)33(21-27-10-7-6-8-11-27)62-42(76)28(53)20-25(2)3/h6-8,10-11,25-26,28-36,41,67-68H,5,9,12-24,53H2,1-4H3,(H2,54,69)(H,58,80)(H,59,81)(H,60,82)(H,61,84)(H,62,76)(H,63,78)(H,64,77)(H,65,79)(H,66,83)(H,70,71)(H,72,73)(H,74,75)(H,85,86)(H4,55,56,57)/t26-,28-,29-,30-,31-,32-,33-,34-,35-,36-,41-/m0/s1