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

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-hydroxy-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]prolyl]amino]propanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-4-methyl-valeric acid Formula: C51H87N15O19S2 MolecularWeight: 1278.45558

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C2CCCN2C(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O

InChI

InChI=1S/C51H87N15O19S2/c1-22(2)18-29(50(84)85)58-41(75)31(20-86)61-45(79)36(24(4)68)63-47(81)38(26(6)70)64-46(80)37(25(5)69)62-42(76)32(21-87)60-40(74)30(19-67)59-44(78)34-12-8-16-65(34)48(82)23(3)56-43(77)33-11-9-17-66(33)49(83)28(13-14-35(71)72)57-39(73)27(52)10-7-15-55-51(53)54/h22-34,36-38,67-70,86-87H,7-21,52H2,1-6H3,(H,56,77)(H,57,73)(H,58,75)(H,59,78)(H,60,74)(H,61,79)(H,62,76)(H,63,81)(H,64,80)(H,71,72)(H,84,85)(H4,53,54,55)/t23-,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1