(4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-azanyl-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-5-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[(2S)-2-[[(2S)-4-methylsulfanyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-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,3S)-2-[[(2S)-1-[(2R)-2-azanyl-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-5-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[(2S)-2-[[(2S)-4-methylsulfanyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidin-1-yl]-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,3S)-2-[[(2S)-1-[(2R)-2-amino-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-5-[[(1S)-1-[[(1S)-4-guanidino-1-[(2S)-2-[[(1S)-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S,3S)-2-[[[(2S)-1-[(2R)-2-amino-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-5-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[[(2S)-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxopentan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-amino-3-mercapto-propanoyl]prolyl]amino]-3-methyl-pentanoyl]amino]-5-[[(1S)-1-[[(1S)-4-guanidino-1-[(2S)-2-[[(1S)-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]pyrrolidine-1-carbonyl]butyl]carbamoyl]-3-hydroxy-3-keto-propyl]amino]-5-keto-valeric acid Formula: C42H70N12O14S3 MolecularWeight: 1063.2722

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(CS)C(=O)O)NC(=O)C2CCCN2C(=O)C(CS)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N

InChI

InChI=1S/C42H70N12O14S3/c1-4-21(2)32(52-37(63)29-10-6-15-53(29)39(65)22(43)19-69)38(64)48-23(11-12-30(55)56)33(59)50-26(18-31(57)58)35(61)49-25(8-5-14-46-42(44)45)40(66)54-16-7-9-28(54)36(62)47-24(13-17-71-3)34(60)51-27(20-70)41(67)68/h21-29,32,69-70H,4-20,43H2,1-3H3,(H,47,62)(H,48,64)(H,49,61)(H,50,59)(H,51,60)(H,52,63)(H,55,56)(H,57,58)(H,67,68)(H4,44,45,46)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,32-/m0/s1