(2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

C34H39F2N3O6 — CID 58682316

IUPAC(2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCCOc1cccc(CNC(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(O)c3C)CC(F)(F)C2(C)C)c1
InChIInChI=1S/C34H39F2N3O6/c1-5-45-24-14-9-13-23(17-24)19-37-31(43)29-33(3,4)34(35,36)20-39(29)32(44)28(41)26(18-22-11-7-6-8-12-22)38-30(42)25-15-10-16-27(40)21(25)2/h6-17,26,28-29,40-41H,5,18-20H2,1-4H3,(H,37,43)(H,38,42)/t26-,28-,29+/m0/s1
InChIKeyGFXAJKZOLHBWEQ-PIZZNKLWSA-N
MW623.70 g/mol
LogP3.99
Rot. Bonds11

About (2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

(2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 58682316) has the molecular formula C34H39F2N3O6 and a molecular weight of 623.70 g/mol. Its IUPAC name is (2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
PubChem CID58682316
Molecular FormulaC34H39F2N3O6
Molecular Weight623.70 g/mol
Exact Mass623.28
IUPAC Name(2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCCOc1cccc(CNC(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(O)c3C)CC(F)(F)C2(C)C)c1
InChIInChI=1S/C34H39F2N3O6/c1-5-45-24-14-9-13-23(17-24)19-37-31(43)29-33(3,4)34(35,36)20-39(29)32(44)28(41)26(18-22-11-7-6-8-12-22)38-30(42)25-15-10-16-27(40)21(25)2/h6-17,26,28-29,40-41H,5,18-20H2,1-4H3,(H,37,43)(H,38,42)/t26-,28-,29+/m0/s1
InChIKeyGFXAJKZOLHBWEQ-PIZZNKLWSA-N
XLogP3.99
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.70
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-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 (2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (CID 58682316) is (2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is CCOc1cccc(CNC(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(O)c3C)CC(F)(F)C2(C)C)c1.
What is the InChIKey of (2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The InChIKey is GFXAJKZOLHBWEQ-PIZZNKLWSA-N. The full InChI is InChI=1S/C34H39F2N3O6/c1-5-45-24-14-9-13-23(17-24)19-37-31(43)29-33(3,4)34(35,36)20-39(29)32(44)28(41)26(18-22-11-7-6-8-12-22)38-30(42)25-15-10-16-27(40)21(25)2/h6-17,26,28-29,40-41H,5,18-20H2,1-4H3,(H,37,43)(H,38,42)/t26-,28-,29+/m0/s1.
What are the key properties of (2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
(2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 623.70 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-ethoxyphenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58682316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).