(2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C27H32FN3O3 — CID 165139033

IUPAC(2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-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)[C@@H]2CCC(=O)N2C)c2ccccc2)cc1
InChIInChI=1S/C27H32FN3O3/c1-17(2)18-9-11-20(12-10-18)25(19-7-5-4-6-8-19)29-26(33)23-15-21(28)16-31(23)27(34)22-13-14-24(32)30(22)3/h4-12,17,21-23,25H,13-16H2,1-3H3,(H,29,33)/t21-,22+,23+,25+/m1/s1
InChIKeyQKKADBWRHDQXIH-FVEXOFTDSA-N
MW465.57 g/mol
LogP3.58
Rot. Bonds6

About (2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139033) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139033
Molecular FormulaC27H32FN3O3
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC Name(2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-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)[C@@H]2CCC(=O)N2C)c2ccccc2)cc1
InChIInChI=1S/C27H32FN3O3/c1-17(2)18-9-11-20(12-10-18)25(19-7-5-4-6-8-19)29-26(33)23-15-21(28)16-31(23)27(34)22-13-14-24(32)30(22)3/h4-12,17,21-23,25H,13-16H2,1-3H3,(H,29,33)/t21-,22+,23+,25+/m1/s1
InChIKeyQKKADBWRHDQXIH-FVEXOFTDSA-N
XLogP3.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.58
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-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139033) is (2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-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)[C@@H]2CCC(=O)N2C)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is QKKADBWRHDQXIH-FVEXOFTDSA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-17(2)18-9-11-20(12-10-18)25(19-7-5-4-6-8-19)29-26(33)23-15-21(28)16-31(23)27(34)22-13-14-24(32)30(22)3/h4-12,17,21-23,25H,13-16H2,1-3H3,(H,29,33)/t21-,22+,23+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 465.57 g/mol, XLogP of 3.58, 6 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-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).