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

Systemtic Name: (3S)-3-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-amino-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-4-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]prolyl]prolyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]-4-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]amino]-4-keto-butyric acid Formula: C41H70N12O13S MolecularWeight: 971.1321

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C41H70N12O13S/c1-6-21(4)31(37(62)50-27(19-67)35(60)48-25(17-30(55)56)33(58)49-26(18-54)40(65)66)51-34(59)24(16-20(2)3)47-32(57)23(10-7-13-45-41(43)44)46-36(61)28-11-8-14-52(28)39(64)29-12-9-15-53(29)38(63)22(5)42/h20-29,31,54,67H,6-19,42H2,1-5H3,(H,46,61)(H,47,57)(H,48,60)(H,49,58)(H,50,62)(H,51,59)(H,55,56)(H,65,66)(H4,43,44,45)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,31-/m0/s1