(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[(2-aminocarbonyl-4-methylsulfanyl-butanoyl)amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-(3H-indol-3-yl)propanoyl]amino]-N-[(1S)-1,3-bis(azanyl)-3-oxidanylidene-propyl]pentanediamide

Systemtic Name: (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2R)-2-[(2-aminocarbonyl-4-methylsulfanyl-butanoyl)amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-(3H-indol-3-yl)propanoyl]amino]-N-[(1S)-1,3-bis(azanyl)-3-oxidanylidene-propyl]pentanediamide Openeye Name: (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[(2-carbamoyl-4-methylsulfanyl-butanoyl)amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-(3H-indol-3-yl)propanoyl]amino]-N-[(1S)-1,3-diamino-3-oxo-propyl]pentanediamide CAS Name: (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-carbamoyl-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-3-(3H-indol-3-yl)-1-oxopropyl]amino]-N-[(1S)-1,3-diamino-3-oxopropyl]pentanediamide IUPAC Name: (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[(2-carbamoyl-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(3H-indol-3-yl)propanoyl]amino]-N-[(1S)-1,3-diamino-3-oxopropyl]pentanediamide Traditional Name: (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[2-carbamoyl-4-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-(3H-indol-3-yl)propanoyl]amino]-N-[(1S)-1,3-diamino-3-keto-propyl]glutaramide Formula: C47H71N15O11S MolecularWeight: 1054.22554

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CN=CN1)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC2C=NC3=CC=CC=C23)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)N)NC(=O)C(CCSC)C(=O)N

Isomeric SMILES

C[C@@H](C(=O)N[C@H](CC1C=NC2=CC=CC=C12)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@@H](CC(C)C)NC(=O)C(CCSC)C(=O)N

InChI

InChI=1S/C47H71N15O11S/c1-23(2)15-32(59-42(68)29(40(51)66)13-14-74-6)45(71)60-34(17-27-20-52-22-55-27)43(69)54-21-38(65)62-39(24(3)4)47(73)56-25(5)41(67)58-33(16-26-19-53-30-10-8-7-9-28(26)30)46(72)57-31(11-12-36(49)63)44(70)61-35(48)18-37(50)64/h7-10,19-20,22-26,29,31-35,39H,11-18,21,48H2,1-6H3,(H2,49,63)(H2,50,64)(H2,51,66)(H,52,55)(H,54,69)(H,56,73)(H,57,72)(H,58,67)(H,59,68)(H,60,71)(H,61,70)(H,62,65)/t25-,26?,29?,31+,32+,33+,34-,35-,39-/m0/s1