(2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C29H36FN3O4 — CID 165140163

IUPAC(2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCO[C@@H](C)[C@@H]1C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C29H36FN3O4/c1-18(2)21-10-12-23(13-11-21)26(22-8-6-5-7-9-22)31-28(35)25-16-24(30)17-33(25)29(36)27-19(3)37-15-14-32(27)20(4)34/h5-13,18-19,24-27H,14-17H2,1-4H3,(H,31,35)/t19-,24+,25-,26-,27+/m0/s1
InChIKeyVVHYLNXGMVVFGQ-VCLDYQMPSA-N
MW509.62 g/mol
LogP3.59
Rot. Bonds6

About (2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140163) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is (2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140163
Molecular FormulaC29H36FN3O4
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name(2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCO[C@@H](C)[C@@H]1C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C29H36FN3O4/c1-18(2)21-10-12-23(13-11-21)26(22-8-6-5-7-9-22)31-28(35)25-16-24(30)17-33(25)29(36)27-19(3)37-15-14-32(27)20(4)34/h5-13,18-19,24-27H,14-17H2,1-4H3,(H,31,35)/t19-,24+,25-,26-,27+/m0/s1
InChIKeyVVHYLNXGMVVFGQ-VCLDYQMPSA-N
XLogP3.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]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 (2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140163) is (2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCO[C@@H](C)[C@@H]1C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VVHYLNXGMVVFGQ-VCLDYQMPSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-18(2)21-10-12-23(13-11-21)26(22-8-6-5-7-9-22)31-28(35)25-16-24(30)17-33(25)29(36)27-19(3)37-15-14-32(27)20(4)34/h5-13,18-19,24-27H,14-17H2,1-4H3,(H,31,35)/t19-,24+,25-,26-,27+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 509.62 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S,3R)-4-acetyl-2-methylmorpholine-3-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).