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

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-keto-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propionic acid Formula: C51H84N16O16S3 MolecularWeight: 1273.50526

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C51H84N16O16S3/c1-6-24(4)38(48(80)59-29(14-15-35(53)70)42(74)60-30(17-26-11-8-7-9-12-26)43(75)62-32(19-68)45(77)64-34(22-86)50(82)83)66-47(79)37(23(2)3)65-49(81)39(25(5)69)67-46(78)33(21-85)63-44(76)31(18-36(54)71)61-41(73)28(13-10-16-57-51(55)56)58-40(72)27(52)20-84/h7-9,11-12,23-25,27-34,37-39,68-69,84-86H,6,10,13-22,52H2,1-5H3,(H2,53,70)(H2,54,71)(H,58,72)(H,59,80)(H,60,74)(H,61,73)(H,62,75)(H,63,76)(H,64,77)(H,65,81)(H,66,79)(H,67,78)(H,82,83)(H4,55,56,57)/t24-,25+,27-,28-,29-,30-,31-,32-,33-,34-,37-,38-,39-/m0/s1