(2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide

C21H32N4O5S — CID 21036384

IUPAC(2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide
SMILESNC(=O)[C@H]1CC[C@H](NC(=O)CCC2CCCCC2)[C@@H](O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C21H32N4O5S/c22-21(28)17-11-10-16(24-19(27)12-9-15-6-2-1-3-7-15)18(26)14-25(17)31(29,30)20-8-4-5-13-23-20/h4-5,8,13,15-18,26H,1-3,6-7,9-12,14H2,(H2,22,28)(H,24,27)/t16-,17+,18-/m0/s1
InChIKeyVPOSKWUTNHADQY-KSZLIROESA-N
MW452.58 g/mol
LogP0.93
Rot. Bonds7

About (2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide

(2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide (PubChem CID 21036384) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is (2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide.

Molecular Properties

Compound Name(2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide
PubChem CID21036384
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Name(2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide
SMILESNC(=O)[C@H]1CC[C@H](NC(=O)CCC2CCCCC2)[C@@H](O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C21H32N4O5S/c22-21(28)17-11-10-16(24-19(27)12-9-15-6-2-1-3-7-15)18(26)14-25(17)31(29,30)20-8-4-5-13-23-20/h4-5,8,13,15-18,26H,1-3,6-7,9-12,14H2,(H2,22,28)(H,24,27)/t16-,17+,18-/m0/s1
InChIKeyVPOSKWUTNHADQY-KSZLIROESA-N
XLogP0.93
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide with MolForge

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Related Compounds

1-[3-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-3-oxopropyl]cyclopentane-1-carboxamide
CID 173194102
1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide
CID 69003326
N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 141047356
(2S)-2-(3-cyclohexylpropanoylamino)-4-methyl-N-[(7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]pentanamide
CID 142087256
3-cyclohexyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)propanamide
CID 90621185
(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide
CID 69310541
1-[(1R,2R)-2-hydroxycyclohexyl]-3-pyridin-2-ylsulfonylurea
CID 154852000
(4S)-3-oxo-4-(3-phenylmethoxypropanoylamino)-1-pyridin-2-ylsulfonylazepane-2-carboxamide
CID 173158705
(2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide
CID 91284892
6-(3-cyclohexylpropanoylamino)pyridine-2-carboxamide
CID 136527343
3-[(2S)-1-[[(3S,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]furo[3,2-b]pyridine-2-carboxamide
CID 151898485
N-[(1S,2R)-2-methylcyclohexyl]-2-pyridin-2-ylsulfonylacetamide
CID 94027180

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide?
The IUPAC name of (2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide (CID 21036384) is (2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide.
What is the SMILES notation for (2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide?
The canonical SMILES for (2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide is NC(=O)[C@H]1CC[C@H](NC(=O)CCC2CCCCC2)[C@@H](O)CN1S(=O)(=O)c1ccccn1.
What is the InChIKey of (2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide?
The InChIKey is VPOSKWUTNHADQY-KSZLIROESA-N. The full InChI is InChI=1S/C21H32N4O5S/c22-21(28)17-11-10-16(24-19(27)12-9-15-6-2-1-3-7-15)18(26)14-25(17)31(29,30)20-8-4-5-13-23-20/h4-5,8,13,15-18,26H,1-3,6-7,9-12,14H2,(H2,22,28)(H,24,27)/t16-,17+,18-/m0/s1.
What are the key properties of (2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide?
(2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6S)-5-(3-cyclohexylpropanoylamino)-6-hydroxy-1-pyridin-2-ylsulfonylazepane-2-carboxamide is sourced from PubChem (CID 21036384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).