N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide

C22H31FN4O2 — CID 44560138

IUPACN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)c1ccccc1
InChIInChI=1S/C22H31FN4O2/c1-16(2)13-26(21(29)17-8-6-5-7-9-17)15-22(3,4)25-12-20(28)27-14-18(23)10-19(27)11-24/h5-9,16,18-19,25H,10,12-15H2,1-4H3/t18-,19-/m0/s1
InChIKeyYMKJPULNBRODDG-OALUTQOASA-N
MW402.51 g/mol
LogP2.62
Rot. Bonds8

About N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide

N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide (PubChem CID 44560138) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide
PubChem CID44560138
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)c1ccccc1
InChIInChI=1S/C22H31FN4O2/c1-16(2)13-26(21(29)17-8-6-5-7-9-17)15-22(3,4)25-12-20(28)27-14-18(23)10-19(27)11-24/h5-9,16,18-19,25H,10,12-15H2,1-4H3/t18-,19-/m0/s1
InChIKeyYMKJPULNBRODDG-OALUTQOASA-N
XLogP2.62
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide with MolForge

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Related Compounds

N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
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CID 2211217
(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(phenylformamido)propanamide
CID 9948720
Smac peptido-mimetic 1
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3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(1-phenylpropyl)propionamide
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(2S)-1-{2-[(3-{4-[(3,5-difluorophenyl)carbonyl]piperazin-1-yl}-3-oxopropyl)amino]acetyl}pyrrolidine-2-carbonitrile
CID 11604454
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CID 11645337
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CID 11702265
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(1-methyl-1-phenylethyl)propionamide
CID 11702902
(2S)-2-{[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-octahydrocyclopenta[b]pyrrol-6-yl]benzamide
CID 25218668
US10414797, Example 16
CID 135370401

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide (CID 44560138) is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide is CC(C)CN(CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)c1ccccc1.
What is the InChIKey of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide?
The InChIKey is YMKJPULNBRODDG-OALUTQOASA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-16(2)13-26(21(29)17-8-6-5-7-9-17)15-22(3,4)25-12-20(28)27-14-18(23)10-19(27)11-24/h5-9,16,18-19,25H,10,12-15H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide?
N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide has a molecular weight of 402.51 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 44560138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).