methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

C37H41FN2O7 — CID 91251501

About methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 91251501) has the molecular formula C37H41FN2O7 and a molecular weight of 644.74 g/mol. Its IUPAC name is methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 91251501
• Molecular Formula: C37H41FN2O7
• Molecular Weight: 644.74 g/mol
• Exact Mass: 644.29
• IUPAC Name: methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: COC(=O)C[C@H](O)C[C@H](O)C=Cc1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)NCc2ccc(OC)cc2OC)n1C(C)C
• InChI: InChI=1S/C37H41FN2O7/c1-23(2)40-31(18-16-28(41)19-29(42)20-33(43)47-5)34(25-11-14-27(38)15-12-25)35(24-9-7-6-8-10-24)36(40)37(44)39-22-26-13-17-30(45-3)21-32(26)46-4/h6-18,21,23,28-29,41-42H,19-20,22H2,1-5H3,(H,39,44)/t28-,29-/m1/s1
• InChIKey: ODOOIDNIPMQQMN-FQLXRVMXSA-N
• XLogP: 6.18
• TPSA: 119.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.74
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 91251501) is methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is COC(=O)C[C@H](O)C[C@H](O)C=Cc1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)NCc2ccc(OC)cc2OC)n1C(C)C.

What is the InChIKey of methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is ODOOIDNIPMQQMN-FQLXRVMXSA-N. The full InChI is InChI=1S/C37H41FN2O7/c1-23(2)40-31(18-16-28(41)19-29(42)20-33(43)47-5)34(25-11-14-27(38)15-12-25)35(24-9-7-6-8-10-24)36(40)37(44)39-22-26-13-17-30(45-3)21-32(26)46-4/h6-18,21,23,28-29,41-42H,19-20,22H2,1-5H3,(H,39,44)/t28-,29-/m1/s1.

What are the key properties of methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 644.74 g/mol, XLogP of 6.18, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 91251501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).