1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

C38H46FN3O4 — CID 54293077

About 1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide

1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 54293077) has the molecular formula C38H46FN3O4 and a molecular weight of 627.80 g/mol. Its IUPAC name is 1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
• PubChem CID: 54293077
• Molecular Formula: C38H46FN3O4
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.35
• IUPAC Name: 1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
• SMILES: CCCCN(C)C(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
• InChI: InChI=1S/C38H46FN3O4/c1-5-6-22-41(4)33(45)25-32(44)24-31(43)21-23-42-36(26(2)3)35(38(46)40-30-15-11-8-12-16-30)34(27-13-9-7-10-14-27)37(42)28-17-19-29(39)20-18-28/h7-20,26,31-32,43-44H,5-6,21-25H2,1-4H3,(H,40,46)/t31-,32-/m1/s1
• InChIKey: RYWPCWYAITUAQK-ROJLCIKYSA-N
• XLogP: 7.49
• TPSA: 94.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?

The IUPAC name of 1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 54293077) is 1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide.

What is the SMILES notation for 1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?

The canonical SMILES for 1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is CCCCN(C)C(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.

What is the InChIKey of 1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?

The InChIKey is RYWPCWYAITUAQK-ROJLCIKYSA-N. The full InChI is InChI=1S/C38H46FN3O4/c1-5-6-22-41(4)33(45)25-32(44)24-31(43)21-23-42-36(26(2)3)35(38(46)40-30-15-11-8-12-16-30)34(27-13-9-7-10-14-27)37(42)28-17-19-29(39)20-18-28/h7-20,26,31-32,43-44H,5-6,21-25H2,1-4H3,(H,40,46)/t31-,32-/m1/s1.

What are the key properties of 1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide?

1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 627.80 g/mol, XLogP of 7.49, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5R)-7-[butyl(methyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 54293077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).