2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide

C25H33N5O5S — CID 10164738

IUPAC2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
SMILESCC(C)CC(NC(=O)NCc1ccccc1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C25H33N5O5S/c1-18(2)15-21(29-25(33)27-16-19-9-4-3-5-10-19)24(32)28-20-11-8-14-30(17-22(20)31)36(34,35)23-12-6-7-13-26-23/h3-7,9-10,12-13,18,20-21H,8,11,14-17H2,1-2H3,(H,28,32)(H2,27,29,33)
InChIKeyQPENHNFPZYEKPX-UHFFFAOYSA-N
MW515.64 g/mol
LogP1.83
Rot. Bonds9

About 2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide

2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide (PubChem CID 10164738) has the molecular formula C25H33N5O5S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
PubChem CID10164738
Molecular FormulaC25H33N5O5S
Molecular Weight515.64 g/mol
Exact Mass515.22
IUPAC Name2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
SMILESCC(C)CC(NC(=O)NCc1ccccc1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C25H33N5O5S/c1-18(2)15-21(29-25(33)27-16-19-9-4-3-5-10-19)24(32)28-20-11-8-14-30(17-22(20)31)36(34,35)23-12-6-7-13-26-23/h3-7,9-10,12-13,18,20-21H,8,11,14-17H2,1-2H3,(H,28,32)(H2,27,29,33)
InChIKeyQPENHNFPZYEKPX-UHFFFAOYSA-N
XLogP1.83
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-3-(1-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 10008050
N-[(2S)-4-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxobutan-2-yl]morpholine-4-carboxamide
CID 10392779
Ketoamide derived macrocyclic inhibitor, 48
CID 25190661
(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 11204834
(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(pyridin-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11343120
N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]naphthalene-1-carboxamide
CID 11606272
(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
CID 169192439
2-[Allyl-(2-benzenesulfonylamino-acetyl)-amino]-N-(2-methoxy-ethyl)-2-pyridin-4-yl-acetamide
CID 645212
2-[Allyl-(2-benzenesulfonylamino-acetyl)-amino]-N-(2-methoxy-ethyl)-2-pyridin-3-yl-acetamide
CID 3214291
4-methyl-N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]-2-(3-phenylphenyl)pentanamide
CID 15345958
1-[(4-methylphenyl)sulfonyl]-N-(4-pyridinylmethyl)-2-pyrrolidinecarboxamide
CID 16477395
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-pyridin-4-ylpentanamide
CID 24981082

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide (CID 10164738) is 2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide is CC(C)CC(NC(=O)NCc1ccccc1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of 2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?
The InChIKey is QPENHNFPZYEKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S/c1-18(2)15-21(29-25(33)27-16-19-9-4-3-5-10-19)24(32)28-20-11-8-14-30(17-22(20)31)36(34,35)23-12-6-7-13-26-23/h3-7,9-10,12-13,18,20-21H,8,11,14-17H2,1-2H3,(H,28,32)(H2,27,29,33).
What are the key properties of 2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?
2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide has a molecular weight of 515.64 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide is sourced from PubChem (CID 10164738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).