N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide

C27H33N5O5S — CID 54207192

IUPACN-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide
SMILESCCCCC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)C[C@@H]1O
InChIInChI=1S/C27H33N5O5S/c1-2-3-10-22(31-27(35)23-15-14-19-9-4-5-11-20(19)29-23)26(34)30-21-12-8-17-32(18-24(21)33)38(36,37)25-13-6-7-16-28-25/h4-7,9,11,13-16,21-22,24,33H,2-3,8,10,12,17-18H2,1H3,(H,30,34)(H,31,35)/t21?,22?,24-/m0/s1
InChIKeyPTICBFAFVTVRRD-IWAAJCSBSA-N
MW539.66 g/mol
LogP2.25
Rot. Bonds9

About N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide

N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide (PubChem CID 54207192) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide
PubChem CID54207192
Molecular FormulaC27H33N5O5S
Molecular Weight539.66 g/mol
Exact Mass539.22
IUPAC NameN-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide
SMILESCCCCC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)C[C@@H]1O
InChIInChI=1S/C27H33N5O5S/c1-2-3-10-22(31-27(35)23-15-14-19-9-4-5-11-20(19)29-23)26(34)30-21-12-8-17-32(18-24(21)33)38(36,37)25-13-6-7-16-28-25/h4-7,9,11,13-16,21-22,24,33H,2-3,8,10,12,17-18H2,1H3,(H,30,34)(H,31,35)/t21?,22?,24-/m0/s1
InChIKeyPTICBFAFVTVRRD-IWAAJCSBSA-N
XLogP2.25
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide with MolForge

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Related Compounds

N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 91312639
N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 141047356
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]furan-2-carboxamide
CID 54279097
(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide
CID 69310541
N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 131726980
tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10791044
5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 91249647
N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide
CID 91076458
N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 54302244
N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 59045864
N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 94820201
(2S)-2-(quinoline-2-carbonylamino)pentanoic acid
CID 107564261

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide (CID 54207192) is N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide is CCCCC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)C[C@@H]1O.
What is the InChIKey of N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide?
The InChIKey is PTICBFAFVTVRRD-IWAAJCSBSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-2-3-10-22(31-27(35)23-15-14-19-9-4-5-11-20(19)29-23)26(34)30-21-12-8-17-32(18-24(21)33)38(36,37)25-13-6-7-16-28-25/h4-7,9,11,13-16,21-22,24,33H,2-3,8,10,12,17-18H2,1H3,(H,30,34)(H,31,35)/t21?,22?,24-/m0/s1.
What are the key properties of N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide?
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 54207192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).