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

C44H50FN3O4 — CID 67694444

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

1-[(3R,5R)-7-[benzyl(tert-butyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 67694444) has the molecular formula C44H50FN3O4 and a molecular weight of 703.90 g/mol. Its IUPAC name is 1-[(3R,5R)-7-[benzyl(tert-butyl)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-[benzyl(tert-butyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
• PubChem CID: 67694444
• Molecular Formula: C44H50FN3O4
• Molecular Weight: 703.90 g/mol
• Exact Mass: 703.38
• IUPAC Name: 1-[(3R,5R)-7-[benzyl(tert-butyl)amino]-3,5-dihydroxy-7-oxoheptyl]-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)C[C@@H](O)CC(=O)N(Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C44H50FN3O4/c1-30(2)41-40(43(52)46-35-19-13-8-14-20-35)39(32-17-11-7-12-18-32)42(33-21-23-34(45)24-22-33)47(41)26-25-36(49)27-37(50)28-38(51)48(44(3,4)5)29-31-15-9-6-10-16-31/h6-24,30,36-37,49-50H,25-29H2,1-5H3,(H,46,52)/t36-,37-/m1/s1
• InChIKey: DOHWJDAIPSMBJM-FZNHDDJXSA-N
• XLogP: 9.06
• TPSA: 94.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.90
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-7-[benzyl(tert-butyl)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-[benzyl(tert-butyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 67694444) is 1-[(3R,5R)-7-[benzyl(tert-butyl)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-[benzyl(tert-butyl)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-[benzyl(tert-butyl)amino]-3,5-dihydroxy-7-oxoheptyl]-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)C[C@@H](O)CC(=O)N(Cc1ccccc1)C(C)(C)C.

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

The InChIKey is DOHWJDAIPSMBJM-FZNHDDJXSA-N. The full InChI is InChI=1S/C44H50FN3O4/c1-30(2)41-40(43(52)46-35-19-13-8-14-20-35)39(32-17-11-7-12-18-32)42(33-21-23-34(45)24-22-33)47(41)26-25-36(49)27-37(50)28-38(51)48(44(3,4)5)29-31-15-9-6-10-16-31/h6-24,30,36-37,49-50H,25-29H2,1-5H3,(H,46,52)/t36-,37-/m1/s1.

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

1-[(3R,5R)-7-[benzyl(tert-butyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 703.90 g/mol, XLogP of 9.06, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5R)-7-[benzyl(tert-butyl)amino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 67694444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).