2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]ethanoylamino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]ethanoylamino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]acetic acid CAS Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]acetic acid IUPAC Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid Traditional Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]acetic acid Formula: C39H67N13O11S MolecularWeight: 926.09478

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NCC(=O)O)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)CNC(=O)C(CCCCN)N

Isomeric SMILES

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

InChI

InChI=1S/C39H67N13O11S/c1-7-22(4)33(39(63)46-19-31(56)57)52-34(58)23(5)48-36(60)26(11-13-64-6)49-30(55)18-45-38(62)32(21(2)3)51-37(61)27(14-24-15-42-20-47-24)50-29(54)17-43-28(53)16-44-35(59)25(41)10-8-9-12-40/h15,20-23,25-27,32-33H,7-14,16-19,40-41H2,1-6H3,(H,42,47)(H,43,53)(H,44,59)(H,45,62)(H,46,63)(H,48,60)(H,49,55)(H,50,54)(H,51,61)(H,52,58)(H,56,57)/t22-,23-,25-,26-,27-,32-,33-/m0/s1