1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

C37H41FN2O5 — CID 70926765

About 1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 70926765) has the molecular formula C37H41FN2O5 and a molecular weight of 612.74 g/mol. Its IUPAC name is 1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
• PubChem CID: 70926765
• Molecular Formula: C37H41FN2O5
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.30
• IUPAC Name: 1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)CC(=O)C[C@H]1COC(C)(C)O1
• InChI: InChI=1S/C37H41FN2O5/c1-24(2)34-33(36(43)39-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(26-15-17-27(38)18-16-26)40(34)20-19-29(41)21-30(42)22-31-23-44-37(3,4)45-31/h5-18,24,29,31,41H,19-23H2,1-4H3,(H,39,43)/t29-,31+/m1/s1
• InChIKey: ZSCSKTKXSFRELQ-VEEOACQBSA-N
• XLogP: 7.59
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?

The IUPAC name of 1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 70926765) is 1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

What is the SMILES notation for 1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?

The canonical SMILES for 1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)CC(=O)C[C@H]1COC(C)(C)O1.

What is the InChIKey of 1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?

The InChIKey is ZSCSKTKXSFRELQ-VEEOACQBSA-N. The full InChI is InChI=1S/C37H41FN2O5/c1-24(2)34-33(36(43)39-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(26-15-17-27(38)18-16-26)40(34)20-19-29(41)21-30(42)22-31-23-44-37(3,4)45-31/h5-18,24,29,31,41H,19-23H2,1-4H3,(H,39,43)/t29-,31+/m1/s1.

What are the key properties of 1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?

1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 612.74 g/mol, XLogP of 7.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 70926765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).