N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide

C23H31N5O5S — CID 91386893

IUPACN-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](NC(=O)C(CC(C)C)NC(=O)c2cnc3ccccc3n2)C(=O)C1
InChIInChI=1S/C23H31N5O5S/c1-4-34(32,33)28-11-7-10-18(21(29)14-28)26-22(30)19(12-15(2)3)27-23(31)20-13-24-16-8-5-6-9-17(16)25-20/h5-6,8-9,13,15,18-19H,4,7,10-12,14H2,1-3H3,(H,26,30)(H,27,31)/t18-,19?/m0/s1
InChIKeyARAPIDADRRZDRE-OYKVQYDMSA-N
MW489.60 g/mol
LogP1.27
Rot. Bonds8

About N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide

N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide (PubChem CID 91386893) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide
PubChem CID91386893
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC NameN-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](NC(=O)C(CC(C)C)NC(=O)c2cnc3ccccc3n2)C(=O)C1
InChIInChI=1S/C23H31N5O5S/c1-4-34(32,33)28-11-7-10-18(21(29)14-28)26-22(30)19(12-15(2)3)27-23(31)20-13-24-16-8-5-6-9-17(16)25-20/h5-6,8-9,13,15,18-19H,4,7,10-12,14H2,1-3H3,(H,26,30)(H,27,31)/t18-,19?/m0/s1
InChIKeyARAPIDADRRZDRE-OYKVQYDMSA-N
XLogP1.27
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide
CID 59045815
N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 142650665
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-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide
CID 10119676
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-5-carboxamide
CID 91410163
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
(2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide
CID 69308058
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368
N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-3-carboxamide
CID 10302818
N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 90919269

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide (CID 91386893) is N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide is CCS(=O)(=O)N1CCC[C@H](NC(=O)C(CC(C)C)NC(=O)c2cnc3ccccc3n2)C(=O)C1.
What is the InChIKey of N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is ARAPIDADRRZDRE-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-4-34(32,33)28-11-7-10-18(21(29)14-28)26-22(30)19(12-15(2)3)27-23(31)20-13-24-16-8-5-6-9-17(16)25-20/h5-6,8-9,13,15,18-19H,4,7,10-12,14H2,1-3H3,(H,26,30)(H,27,31)/t18-,19?/m0/s1.
What are the key properties of N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide?
N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 91386893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).