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

Systemtic Name: (2R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]-4-(methylthio)butanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]-3-mercapto-propionic acid Formula: C49H88N14O12S3 MolecularWeight: 1161.50462

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C49H88N14O12S3/c1-7-26(3)36(59-39(65)29(51)14-9-10-19-50)44(70)61-38(28(5)64)45(71)56-30(15-11-20-54-49(52)53)40(66)57-32(24-76)46(72)62-21-12-16-34(62)42(68)55-31(18-23-78-6)41(67)60-37(27(4)8-2)47(73)63-22-13-17-35(63)43(69)58-33(25-77)48(74)75/h26-38,64,76-77H,7-25,50-51H2,1-6H3,(H,55,68)(H,56,71)(H,57,66)(H,58,69)(H,59,65)(H,60,67)(H,61,70)(H,74,75)(H4,52,53,54)/t26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1