About methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate
methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate (PubChem CID 167414601) has the molecular formula C63H83Cl2N9O10
and a molecular weight of 1197.32 g/mol. Its IUPAC name is methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate.
Analyze methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate?
The IUPAC name of methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate (CID 167414601) is methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate?
The canonical SMILES for methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate is COC[C@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@H](CC(=O)N[C@H]1CCCC[C@@H]1N(C)C(=O)[C@@H](CC(=O)OC)Cc1ccccc1)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate?
The InChIKey is MWBBUMLMIOUVPH-RFZRNGQXSA-N. The full InChI is InChI=1S/C63H83Cl2N9O10/c1-63(2,3)84-62(80)66-31-30-51(67-37-44-22-27-47(65)35-55(44)83-49-28-23-43(24-29-49)54-38-68-56(73(54)7)39-71(4)5)59(77)70-52(40-81-9)61(79)72(6)48(33-42-20-25-46(64)26-21-42)36-57(75)69-50-18-14-15-19-53(50)74(8)60(78)45(34-58(76)82-10)32-41-16-12-11-13-17-41/h11-13,16-17,20-29,35,38,45,48,50-53,67H,14-15,18-19,30-34,36-37,39-40H2,1-10H3,(H,66,80)(H,69,75)(H,70,77)/t45-,48+,50+,51+,52+,53+/m1/s1.
What are the key properties of methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate?
methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate has a molecular weight of 1197.32 g/mol, XLogP of 8.52, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate is sourced from PubChem (CID 167414601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).