N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide

C31H34FN3O6S — CID 133149730

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide (PubChem CID 133149730) has the molecular formula C31H34FN3O6S and a molecular weight of 595.69 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
• PubChem CID: 133149730
• Molecular Formula: C31H34FN3O6S
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.22
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
• SMILES: CC(C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
• InChI: InChI=1S/C31H34FN3O6S/c1-22(31(37)33-19-25-8-14-28-29(18-25)41-21-40-28)35(20-24-4-10-26(32)11-5-24)30(36)15-9-23-6-12-27(13-7-23)42(38,39)34-16-2-3-17-34/h4-8,10-14,18,22H,2-3,9,15-17,19-21H2,1H3,(H,33,37)
• InChIKey: GCNVJHIUWPKGFD-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide (CID 133149730) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide is CC(C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide?

The InChIKey is GCNVJHIUWPKGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O6S/c1-22(31(37)33-19-25-8-14-28-29(18-25)41-21-40-28)35(20-24-4-10-26(32)11-5-24)30(36)15-9-23-6-12-27(13-7-23)42(38,39)34-16-2-3-17-34/h4-8,10-14,18,22H,2-3,9,15-17,19-21H2,1H3,(H,33,37).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide has a molecular weight of 595.69 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide is sourced from PubChem (CID 133149730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).