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

Systemtic Name: (4S)-4-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1S)-4-guanidino-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1S)-4-guanidino-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamoyl]-3-hydroxy-3-keto-propyl]amino]-5-keto-valeric acid Formula: C41H69N13O16S2 MolecularWeight: 1064.19406

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CS)N)O

InChI

InChI=1S/C41H69N13O16S2/c1-18(2)14-25(39(68)54-13-5-7-27(54)37(66)48-21(6-4-12-46-41(44)45)33(62)52-26(17-72)40(69)70)51-36(65)24(15-30(59)60)50-34(63)23(9-11-29(57)58)49-38(67)31(19(3)55)53-35(64)22(8-10-28(43)56)47-32(61)20(42)16-71/h18-27,31,55,71-72H,4-17,42H2,1-3H3,(H2,43,56)(H,47,61)(H,48,66)(H,49,67)(H,50,63)(H,51,65)(H,52,62)(H,53,64)(H,57,58)(H,59,60)(H,69,70)(H4,44,45,46)/t19-,20+,21+,22+,23+,24+,25+,26+,27+,31+/m1/s1