(3S)-4-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-6-azanyl-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]oxy-1-oxidanylidene-hexan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-6-azanyl-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]oxy-1-oxidanylidene-hexan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-5-amino-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]oxycarbonyl-pentyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methyl-1-oxopentoxy]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoyl]oxy-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-5-amino-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]oxycarbonyl-pentyl]carbamoyl]-3-keto-propyl]carbamoyl]-3-(methylthio)propyl]amino]-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-keto-butyric acid Formula: C46H77N13O15S MolecularWeight: 1084.24668

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)OC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CN=CN1)N)NC(=O)C(C(C)C)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CN=CN1)N)NC(=O)[C@H](C(C)C)N

InChI

InChI=1S/C46H77N13O15S/c1-22(2)14-29(58-44(71)37(50)24(5)6)40(67)57-32(19-36(63)64)43(70)59-33(15-23(3)4)46(73)74-45(72)28(10-8-9-12-47)54-41(68)30(17-34(49)60)56-39(66)27(11-13-75-7)53-42(69)31(18-35(61)62)55-38(65)26(48)16-25-20-51-21-52-25/h20-24,26-33,37H,8-19,47-48,50H2,1-7H3,(H2,49,60)(H,51,52)(H,53,69)(H,54,68)(H,55,65)(H,56,66)(H,57,67)(H,58,71)(H,59,70)(H,61,62)(H,63,64)/t26-,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1