(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2-amino-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]prolyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]glutaric acid Formula: C46H82N14O16 MolecularWeight: 1087.22748

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(C)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)O

InChI

InChI=1S/C46H82N14O16/c1-21(2)20-30(56-38(68)28(13-10-18-51-46(49)50)53-37(67)27(12-8-9-17-47)54-40(70)31-14-11-19-60(31)44(74)22(3)48)39(69)58-33(24(5)61)41(71)52-23(4)36(66)57-35(26(7)63)43(73)59-34(25(6)62)42(72)55-29(45(75)76)15-16-32(64)65/h21-31,33-35,61-63H,8-20,47-48H2,1-7H3,(H,52,71)(H,53,67)(H,54,70)(H,55,72)(H,56,68)(H,57,66)(H,58,69)(H,59,73)(H,64,65)(H,75,76)(H4,49,50,51)/t22-,23-,24+,25+,26+,27-,28-,29-,30-,31-,33-,34-,35-/m0/s1