(2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C29H36FN3O3 — CID 165139064

IUPAC(2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCC(=O)N2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C29H36FN3O3/c1-20(2)21-10-12-23(13-11-21)28(22-8-4-3-5-9-22)31-29(36)25-18-24(30)19-33(25)27(35)15-14-26(34)32-16-6-7-17-32/h3-5,8-13,20,24-25,28H,6-7,14-19H2,1-2H3,(H,31,36)/t24-,25+,28+/m1/s1
InChIKeyMVTFVZJJDGUBKA-QQNWGBJXSA-N
MW493.62 g/mol
LogP4.36
Rot. Bonds8

About (2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139064) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139064
Molecular FormulaC29H36FN3O3
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Name(2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCC(=O)N2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C29H36FN3O3/c1-20(2)21-10-12-23(13-11-21)28(22-8-4-3-5-9-22)31-29(36)25-18-24(30)19-33(25)27(35)15-14-26(34)32-16-6-7-17-32/h3-5,8-13,20,24-25,28H,6-7,14-19H2,1-2H3,(H,31,36)/t24-,25+,28+/m1/s1
InChIKeyMVTFVZJJDGUBKA-QQNWGBJXSA-N
XLogP4.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139064) is (2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCC(=O)N2CCCC2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is MVTFVZJJDGUBKA-QQNWGBJXSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-20(2)21-10-12-23(13-11-21)28(22-8-4-3-5-9-22)31-29(36)25-18-24(30)19-33(25)27(35)15-14-26(34)32-16-6-7-17-32/h3-5,8-13,20,24-25,28H,6-7,14-19H2,1-2H3,(H,31,36)/t24-,25+,28+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 493.62 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-oxo-4-pyrrolidin-1-ylbutanoyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).