(2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide

C14H27N3O4S — CID 69308058

IUPAC(2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide
SMILESCCS(=O)(=O)N1CCCC(NC(=O)[C@@H](N)CC(C)C)C(=O)C1
InChIInChI=1S/C14H27N3O4S/c1-4-22(20,21)17-7-5-6-12(13(18)9-17)16-14(19)11(15)8-10(2)3/h10-12H,4-9,15H2,1-3H3,(H,16,19)/t11-,12?/m0/s1
InChIKeyYAEDTUJDAJKEEM-PXYINDEMSA-N
MW333.45 g/mol
LogP-0.14
Rot. Bonds6

About (2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide

(2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide (PubChem CID 69308058) has the molecular formula C14H27N3O4S and a molecular weight of 333.45 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide
PubChem CID69308058
Molecular FormulaC14H27N3O4S
Molecular Weight333.45 g/mol
Exact Mass333.17
IUPAC Name(2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide
SMILESCCS(=O)(=O)N1CCCC(NC(=O)[C@@H](N)CC(C)C)C(=O)C1
InChIInChI=1S/C14H27N3O4S/c1-4-22(20,21)17-7-5-6-12(13(18)9-17)16-14(19)11(15)8-10(2)3/h10-12H,4-9,15H2,1-3H3,(H,16,19)/t11-,12?/m0/s1
InChIKeyYAEDTUJDAJKEEM-PXYINDEMSA-N
XLogP-0.14
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-methyl-N-[(4S,7R)-7-methyl-1-methylsulfonyl-3-oxoazepan-4-yl]pentanamide
CID 69001400
N-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide
CID 91386893
(2S)-2-amino-4-methyl-N-[3-oxo-1-(thiophen-2-ylmethyl)azepan-4-yl]pentanamide
CID 69309724
(2R)-2-amino-4-methyl-N-(1-methylsulfonylpiperidin-4-yl)pentanamide
CID 56865366
(2S)-2-amino-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 69308262
(2R)-2-amino-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)pentanamide
CID 106255828
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
4-amino-1-ethylsulfonylazepan-3-one
CID 141047357
N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide
CID 157480861
N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide
CID 10120469
(2S)-2-amino-N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]-4-methylpentanamide
CID 119806156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide (CID 69308058) is (2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide is CCS(=O)(=O)N1CCCC(NC(=O)[C@@H](N)CC(C)C)C(=O)C1.
What is the InChIKey of (2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide?
The InChIKey is YAEDTUJDAJKEEM-PXYINDEMSA-N. The full InChI is InChI=1S/C14H27N3O4S/c1-4-22(20,21)17-7-5-6-12(13(18)9-17)16-14(19)11(15)8-10(2)3/h10-12H,4-9,15H2,1-3H3,(H,16,19)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide?
(2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide has a molecular weight of 333.45 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide is sourced from PubChem (CID 69308058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).