methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate

C34H39ClIN7O6 — CID 58874238

About methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate

methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate (PubChem CID 58874238) has the molecular formula C34H39ClIN7O6 and a molecular weight of 804.09 g/mol. Its IUPAC name is methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
• PubChem CID: 58874238
• Molecular Formula: C34H39ClIN7O6
• Molecular Weight: 804.09 g/mol
• Exact Mass: 803.17
• IUPAC Name: methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2c(I)nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2ccccc2Cl)cnn1Cc1ccc(OC)cc1
• InChI: InChI=1S/C34H39ClIN7O6/c1-34(2,3)49-33(46)38-23-10-8-16-41(20-23)32-40-29(36)28(42(32)19-22-9-6-7-11-25(22)35)30(44)39-26-17-37-43(27(26)31(45)48-5)18-21-12-14-24(47-4)15-13-21/h6-7,9,11-15,17,23H,8,10,16,18-20H2,1-5H3,(H,38,46)(H,39,44)/t23-/m1/s1
• InChIKey: FDTFJHRVFNSMGF-HSZRJFAPSA-N
• XLogP: 5.98
• TPSA: 141.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.09
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate?

The IUPAC name of methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate (CID 58874238) is methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate.

What is the SMILES notation for methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate?

The canonical SMILES for methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2c(I)nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2ccccc2Cl)cnn1Cc1ccc(OC)cc1.

What is the InChIKey of methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate?

The InChIKey is FDTFJHRVFNSMGF-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H39ClIN7O6/c1-34(2,3)49-33(46)38-23-10-8-16-41(20-23)32-40-29(36)28(42(32)19-22-9-6-7-11-25(22)35)30(44)39-26-17-37-43(27(26)31(45)48-5)18-21-12-14-24(47-4)15-13-21/h6-7,9,11-15,17,23H,8,10,16,18-20H2,1-5H3,(H,38,46)(H,39,44)/t23-/m1/s1.

What are the key properties of methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate?

methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate has a molecular weight of 804.09 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[(2-chlorophenyl)methyl]-5-iodo-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carbonyl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 58874238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).