N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide

C27H31N5O5S — CID 11504785

IUPACN-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C27H31N5O5S/c1-18(2)16-23(31-26(34)22-13-12-19-8-3-4-9-20(19)29-22)27(35)30-21-10-7-15-32(17-24(21)33)38(36,37)25-11-5-6-14-28-25/h3-6,8-9,11-14,18,21,23H,7,10,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-/m0/s1
InChIKeyLFKWIZQIKIHFJP-GMAHTHKFSA-N
MW537.64 g/mol
LogP2.31
Rot. Bonds8

About N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide (PubChem CID 11504785) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide
PubChem CID11504785
Molecular FormulaC27H31N5O5S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C27H31N5O5S/c1-18(2)16-23(31-26(34)22-13-12-19-8-3-4-9-20(19)29-22)27(35)30-21-10-7-15-32(17-24(21)33)38(36,37)25-11-5-6-14-28-25/h3-6,8-9,11-14,18,21,23H,7,10,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-/m0/s1
InChIKeyLFKWIZQIKIHFJP-GMAHTHKFSA-N
XLogP2.31
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide 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)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]naphthalene-1-carboxamide
CID 11606272
4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide
CID 71449439
(S)-N-(1-((4-(N-(tert-Butyl)sulfamoyl)phenyl)amino)-1-oxo-3-phenylpropan-2-yl)picolinamide
CID 146014130
Cathepsin Inhibitor, Column 5 Row 1
CID 71463534
Cathepsin Inhibitor, Column 5 Row 3
CID 71463536
6,8-dimethyl-2-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]quinoline-4-carboxamide
CID 1257030
6-[(butylamino)sulfonyl]-N-(2-methoxyethyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 3509286
6-[(butylamino)sulfonyl]-N-cyclopropyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 3509287
N-[3-(azepan-1-ylsulfonyl)phenyl]quinoline-2-carboxamide
CID 4009418
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-pyridin-2-ylquinoline-4-carboxamide
CID 4097820
2-pyridin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)quinoline-4-carboxamide
CID 4102267
6-(Butylsulfamoyl)-N-propyl-2-(pyridin-3-YL)quinoline-4-carboxamide
CID 4642298

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide (CID 11504785) is N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide?
The InChIKey is LFKWIZQIKIHFJP-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-18(2)16-23(31-26(34)22-13-12-19-8-3-4-9-20(19)29-22)27(35)30-21-10-7-15-32(17-24(21)33)38(36,37)25-11-5-6-14-28-25/h3-6,8-9,11-14,18,21,23H,7,10,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 11504785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).