N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide

C26H28F2N4O4S — CID 58682472

IUPACN-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccs1
InChIInChI=1S/C26H28F2N4O4S/c1-31-11-5-10-20(31)24(35)30-19(13-17-7-3-2-4-8-17)22(33)25(36)32-16-26(27,28)14-21(32)23(34)29-15-18-9-6-12-37-18/h2-12,19,21-22,33H,13-16H2,1H3,(H,29,34)(H,30,35)/t19-,21-,22-/m0/s1
InChIKeyHMNNJDWYVJCLIM-BVSLBCMMSA-N
MW530.60 g/mol
LogP2.34
Rot. Bonds9

About N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide

N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 58682472) has the molecular formula C26H28F2N4O4S and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide
PubChem CID58682472
Molecular FormulaC26H28F2N4O4S
Molecular Weight530.60 g/mol
Exact Mass530.18
IUPAC NameN-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccs1
InChIInChI=1S/C26H28F2N4O4S/c1-31-11-5-10-20(31)24(35)30-19(13-17-7-3-2-4-8-17)22(33)25(36)32-16-26(27,28)14-21(32)23(34)29-15-18-9-6-12-37-18/h2-12,19,21-22,33H,13-16H2,1H3,(H,29,34)(H,30,35)/t19-,21-,22-/m0/s1
InChIKeyHMNNJDWYVJCLIM-BVSLBCMMSA-N
XLogP2.34
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-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 N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide (CID 58682472) is N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccs1.
What is the InChIKey of N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is HMNNJDWYVJCLIM-BVSLBCMMSA-N. The full InChI is InChI=1S/C26H28F2N4O4S/c1-31-11-5-10-20(31)24(35)30-19(13-17-7-3-2-4-8-17)22(33)25(36)32-16-26(27,28)14-21(32)23(34)29-15-18-9-6-12-37-18/h2-12,19,21-22,33H,13-16H2,1H3,(H,29,34)(H,30,35)/t19-,21-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide?
N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(thiophen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 58682472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).