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

C31H40FN3O3 — CID 165139872

IUPAC(2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC(C)(C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C31H40FN3O3/c1-21(2)23-11-13-25(14-12-23)28(24-9-6-5-7-10-24)33-29(37)27-19-26(32)20-35(27)30(38)31(4)15-8-17-34(18-16-31)22(3)36/h5-7,9-14,21,26-28H,8,15-20H2,1-4H3,(H,33,37)/t26-,27+,28+,31?/m1/s1
InChIKeyNCFJQIUSARTFTG-FXRNXUJKSA-N
MW521.68 g/mol
LogP4.99
Rot. Bonds6

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

(2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139872) has the molecular formula C31H40FN3O3 and a molecular weight of 521.68 g/mol. Its IUPAC name is (2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139872
Molecular FormulaC31H40FN3O3
Molecular Weight521.68 g/mol
Exact Mass521.31
IUPAC Name(2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC(C)(C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C31H40FN3O3/c1-21(2)23-11-13-25(14-12-23)28(24-9-6-5-7-10-24)33-29(37)27-19-26(32)20-35(27)30(38)31(4)15-8-17-34(18-16-31)22(3)36/h5-7,9-14,21,26-28H,8,15-20H2,1-4H3,(H,33,37)/t26-,27+,28+,31?/m1/s1
InChIKeyNCFJQIUSARTFTG-FXRNXUJKSA-N
XLogP4.99
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide
CID 4369343
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
(3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11190107
Smac peptido-mimetic 1
CID 11200722
(3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11225031
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
(3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11518553
(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 25011738
(3s,6s,7r,9as)-6-{[(2s)-2-Aminobutanoyl]amino}-7-(2-Aminoethyl)-N-(Diphenylmethyl)-5-Oxooctahydro-1h-Pyrrolo[1,2-A]azepine-3-Carboxamide
CID 25058143

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139872) is (2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCCC(C)(C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of (2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NCFJQIUSARTFTG-FXRNXUJKSA-N. The full InChI is InChI=1S/C31H40FN3O3/c1-21(2)23-11-13-25(14-12-23)28(24-9-6-5-7-10-24)33-29(37)27-19-26(32)20-35(27)30(38)31(4)15-8-17-34(18-16-31)22(3)36/h5-7,9-14,21,26-28H,8,15-20H2,1-4H3,(H,33,37)/t26-,27+,28+,31?/m1/s1.
What are the key properties of (2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 521.68 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(1-acetyl-4-methylazepane-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).