(3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoic

Systemtic Name: (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoic Openeye Name: (3S)-4-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-hydroxy-3-oxo-propyl]amino]-3-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-3-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-4-keto-butyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-hydroxy-3-keto-propyl]amino]-3-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-4-keto-butyric acid Formula: C45H68N14O18S MolecularWeight: 1125.16942

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CO)C(=O)NC(CO)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CS)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)N

InChI

InChI=1S/C45H68N14O18S/c1-21(35(67)57-29(18-60)41(73)58-30(19-61)44(76)77)51-37(69)25(11-12-32(47)62)52-39(71)26(15-22-7-3-2-4-8-22)55-38(70)24(9-5-13-50-45(48)49)53-42(74)31-10-6-14-59(31)43(75)28(17-34(65)66)56-40(72)27(16-33(63)64)54-36(68)23(46)20-78/h2-4,7-8,21,23-31,60-61,78H,5-6,9-20,46H2,1H3,(H2,47,62)(H,51,69)(H,52,71)(H,53,74)(H,54,68)(H,55,70)(H,56,72)(H,57,67)(H,58,73)(H,63,64)(H,65,66)(H,76,77)(H4,48,49,50)/t21-,23-,24-,25-,26-,27-,28-,29-,30-,31-/m0/s1