2-[[(2S)-2-[[(Z,2S,5R)-5-[[(2S)-2-azanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-butanoyl]amino]-3-methyl-6-phenyl-2-propan-2-yl-hex-3-enoyl]amino]-5-[[azanyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S)-2-[[(Z,2S,5R)-5-[[(2S)-2-azanyl-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-butanoyl]amino]-3-methyl-6-phenyl-2-propan-2-yl-hex-3-enoyl]amino]-5-[[azanyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(Z,2S,5R)-5-[[(2S)-2-amino-4-tert-butoxy-4-oxo-butanoyl]amino]-2-isopropyl-3-methyl-6-phenyl-hex-3-enoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-benzofuran-5-yl)sulfonylamino]methylene]amino]pentanoyl]amino]acetic acid CAS Name: 2-[[(2S)-2-[[(Z,2S,5R)-5-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutyl]amino]-3-methyl-1-oxo-6-phenyl-2-propan-2-ylhex-3-enyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentyl]amino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(Z,2S,5R)-5-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methyl-6-phenyl-2-propan-2-ylhex-3-enoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-2-[[(Z,2S,5R)-5-[[(2S)-2-amino-4-tert-butoxy-4-keto-butanoyl]amino]-2-isopropyl-3-methyl-6-phenyl-hex-3-enoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethylcoumaran-5-yl)sulfonylamino]methylene]amino]pentanoyl]amino]acetic acid Formula: C45H67N7O10S MolecularWeight: 898.11938

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=C(C(=C1C)S(=O)(=O)NC(=NCCCC(C(=O)NCC(=O)O)NC(=O)C(C(C)C)C(=CC(CC3=CC=CC=C3)NC(=O)C(CC(=O)OC(C)(C)C)N)C)N)C)CC(O2)(C)C

Isomeric SMILES

CC1=C2C(=C(C(=C1C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H](C(C)C)/C(=C\[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)OC(C)(C)C)N)/C)N)C)CC(O2)(C)C

InChI

InChI=1S/C45H67N7O10S/c1-25(2)37(26(3)20-31(21-30-16-13-12-14-17-30)50-40(56)33(46)22-36(55)61-44(7,8)9)42(58)51-34(41(57)49-24-35(53)54)18-15-19-48-43(47)52-63(59,60)39-28(5)27(4)38-32(29(39)6)23-45(10,11)62-38/h12-14,16-17,20,25,31,33-34,37H,15,18-19,21-24,46H2,1-11H3,(H,49,57)(H,50,56)(H,51,58)(H,53,54)(H3,47,48,52)/b26-20-/t31-,33-,34-,37-/m0/s1