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

Systemtic Name: (4S)-4-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-4-azanyl-1,4-bis(oxidanylidene)-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-5-oxidanylidene- Openeye Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]-5-[[2-[[(1S)-1-[[(1S)-3-amino-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-5-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]amino]-5-[[2-[[(1S)-1-[[(1S)-3-amino-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-keto-propyl]carbamoyl]-3-(methylthio)propyl]amino]-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C47H78N18O17S3 MolecularWeight: 1263.42762

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)O)NC(=O)C(CS)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CS)N

InChI

InChI=1S/C47H78N18O17S3/c1-4-21(2)36(65-37(72)23(48)18-83)45(80)62-27(12-22-15-53-20-56-22)41(76)58-24(6-5-10-54-47(51)52)39(74)63-30(17-66)44(79)61-28(13-32(49)67)42(77)59-25(7-8-35(70)71)38(73)55-16-34(69)57-26(9-11-85-3)40(75)60-29(14-33(50)68)43(78)64-31(19-84)46(81)82/h15,20-21,23-31,36,66,83-84H,4-14,16-19,48H2,1-3H3,(H2,49,67)(H2,50,68)(H,53,56)(H,55,73)(H,57,69)(H,58,76)(H,59,77)(H,60,75)(H,61,79)(H,62,80)(H,63,74)(H,64,78)(H,65,72)(H,70,71)(H,81,82)(H4,51,52,54)/t21-,23-,24-,25-,26-,27-,28-,29-,30-,31-,36-/m0/s1