(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1R)-2-[[(1S)-1-(hydroxymethyl)-2-[[(1S)-1-[[(1S)-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-[[(2R)-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-5 IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2R)-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1R)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-(methylthio)propyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-5-keto-valeric acid Formula: C54H96N18O19S4 MolecularWeight: 1429.70924

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)N

InChI

InChI=1S/C54H96N18O19S4/c1-25(2)18-33(67-43(81)29(9-7-16-61-54(58)59)64-49(87)35(20-73)69-44(82)30(10-12-39(75)76)62-41(79)27(55)22-92)47(85)63-28(8-6-15-60-53(56)57)42(80)65-31(11-13-40(77)78)45(83)71-37(23-93)51(89)70-36(21-74)50(88)66-32(14-17-95-5)46(84)68-34(19-26(3)4)48(86)72-38(24-94)52(90)91/h25-38,73-74,92-94H,6-24,55H2,1-5H3,(H,62,79)(H,63,85)(H,64,87)(H,65,80)(H,66,88)(H,67,81)(H,68,84)(H,69,82)(H,70,89)(H,71,83)(H,72,86)(H,75,76)(H,77,78)(H,90,91)(H4,56,57,60)(H4,58,59,61)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1