(4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide

C22H26N4O6S — CID 173158705

IUPAC(4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide
SMILESNC(=O)C1C(=O)[C@@H](NC(=O)CCOCc2ccccc2)CCCN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C22H26N4O6S/c23-22(29)20-21(28)17(25-18(27)11-14-32-15-16-7-2-1-3-8-16)9-6-13-26(20)33(30,31)19-10-4-5-12-24-19/h1-5,7-8,10,12,17,20H,6,9,11,13-15H2,(H2,23,29)(H,25,27)/t17-,20?/m0/s1
InChIKeyATVWOZUYZKRVDS-DIMJTDRSSA-N
MW474.54 g/mol
LogP0.38
Rot. Bonds9

About (4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide

(4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide (PubChem CID 173158705) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is (4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide.

Molecular Properties

Compound Name(4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide
PubChem CID173158705
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name(4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide
SMILESNC(=O)C1C(=O)[C@@H](NC(=O)CCOCc2ccccc2)CCCN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C22H26N4O6S/c23-22(29)20-21(28)17(25-18(27)11-14-32-15-16-7-2-1-3-8-16)9-6-13-26(20)33(30,31)19-10-4-5-12-24-19/h1-5,7-8,10,12,17,20H,6,9,11,13-15H2,(H2,23,29)(H,25,27)/t17-,20?/m0/s1
InChIKeyATVWOZUYZKRVDS-DIMJTDRSSA-N
XLogP0.38
TPSA148.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutanamide
CID 95981025
N-[2-(aminomethyl)cyclohexyl]-3-phenylmethoxypropanamide
CID 119610062
N-(4-aminocyclohexyl)-3-phenylmethoxypropanamide;hydrochloride
CID 119475599
(2S)-2-amino-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 69308262
benzyl 3-oxo-4-(pyridine-2-carbonylamino)azepane-1-carboxylate
CID 58076912
benzyl N-(9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]azepin-5-yl)carbamate
CID 122401327
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 141047356
1-amino-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)cyclopentane-1-carboxamide
CID 69310639
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883
N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-2-phenylmethoxyacetamide
CID 124607045
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122

Frequently Asked Questions

What is the IUPAC name of (4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide?
The IUPAC name of (4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide (CID 173158705) is (4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide.
What is the SMILES notation for (4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide?
The canonical SMILES for (4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide is NC(=O)C1C(=O)[C@@H](NC(=O)CCOCc2ccccc2)CCCN1S(=O)(=O)c1ccccn1.
What is the InChIKey of (4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide?
The InChIKey is ATVWOZUYZKRVDS-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H26N4O6S/c23-22(29)20-21(28)17(25-18(27)11-14-32-15-16-7-2-1-3-8-16)9-6-13-26(20)33(30,31)19-10-4-5-12-24-19/h1-5,7-8,10,12,17,20H,6,9,11,13-15H2,(H2,23,29)(H,25,27)/t17-,20?/m0/s1.
What are the key properties of (4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide?
(4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 0.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide is sourced from PubChem (CID 173158705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).