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

C27H33N5O5S — CID 91312639

IUPACN-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)C[C@@H]1O
InChIInChI=1S/C27H33N5O5S/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/h3-6,8-9,11-14,18,21,23-24,33H,7,10,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21?,23?,24-/m0/s1
InChIKeyNWXJCYZWUKCSNZ-HQNXYIODSA-N
MW539.66 g/mol
LogP2.10
Rot. Bonds8

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

N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide (PubChem CID 91312639) 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]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
PubChem CID91312639
Molecular FormulaC27H33N5O5S
Molecular Weight539.66 g/mol
Exact Mass539.22
IUPAC NameN-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)C[C@@H]1O
InChIInChI=1S/C27H33N5O5S/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/h3-6,8-9,11-14,18,21,23-24,33H,7,10,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21?,23?,24-/m0/s1
InChIKeyNWXJCYZWUKCSNZ-HQNXYIODSA-N
XLogP2.10
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide
CID 54207192
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]furan-2-carboxamide
CID 54279097
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
(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
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-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 142650665
N-[(2S)-1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide
CID 59827289
N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 141047356

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide (CID 91312639) is N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide is CC(C)CC(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]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The InChIKey is NWXJCYZWUKCSNZ-HQNXYIODSA-N. The full InChI is InChI=1S/C27H33N5O5S/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/h3-6,8-9,11-14,18,21,23-24,33H,7,10,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21?,23?,24-/m0/s1.
What are the key properties of N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 2.10, 8 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]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 91312639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).