1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide

C29H31ClF2N4O7 — CID 22977469

IUPAC1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)NC(C)C(=O)N2CC(F)(F)CC2C(=O)NC2CC(=O)OC2OCCc2ccccc2)cc1Cl
InChIInChI=1S/C29H31ClF2N4O7/c1-16(33-25(39)19-8-9-21(20(30)12-19)34-17(2)37)27(41)36-15-29(31,32)14-23(36)26(40)35-22-13-24(38)43-28(22)42-11-10-18-6-4-3-5-7-18/h3-9,12,16,22-23,28H,10-11,13-15H2,1-2H3,(H,33,39)(H,34,37)(H,35,40)
InChIKeyNOKFHEYJDDVBET-UHFFFAOYSA-N
MW621.04 g/mol
LogP2.67
Rot. Bonds10

About 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide

1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 22977469) has the molecular formula C29H31ClF2N4O7 and a molecular weight of 621.04 g/mol. Its IUPAC name is 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide
PubChem CID22977469
Molecular FormulaC29H31ClF2N4O7
Molecular Weight621.04 g/mol
Exact Mass620.18
IUPAC Name1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)NC(C)C(=O)N2CC(F)(F)CC2C(=O)NC2CC(=O)OC2OCCc2ccccc2)cc1Cl
InChIInChI=1S/C29H31ClF2N4O7/c1-16(33-25(39)19-8-9-21(20(30)12-19)34-17(2)37)27(41)36-15-29(31,32)14-23(36)26(40)35-22-13-24(38)43-28(22)42-11-10-18-6-4-3-5-7-18/h3-9,12,16,22-23,28H,10-11,13-15H2,1-2H3,(H,33,39)(H,34,37)(H,35,40)
InChIKeyNOKFHEYJDDVBET-UHFFFAOYSA-N
XLogP2.67
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.04
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide (CID 22977469) is 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide is CC(=O)Nc1ccc(C(=O)NC(C)C(=O)N2CC(F)(F)CC2C(=O)NC2CC(=O)OC2OCCc2ccccc2)cc1Cl.
What is the InChIKey of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is NOKFHEYJDDVBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N4O7/c1-16(33-25(39)19-8-9-21(20(30)12-19)34-17(2)37)27(41)36-15-29(31,32)14-23(36)26(40)35-22-13-24(38)43-28(22)42-11-10-18-6-4-3-5-7-18/h3-9,12,16,22-23,28H,10-11,13-15H2,1-2H3,(H,33,39)(H,34,37)(H,35,40).
What are the key properties of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide?
1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 621.04 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoro-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 22977469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).