N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide

C24H43N3O3 — CID 90935950

IUPACN'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
SMILESCCCC(C(N)=O)C(CC(C)C)C(=O)N[C@H]1CCCCN(CCC2CCCC2)C1=O
InChIInChI=1S/C24H43N3O3/c1-4-9-19(22(25)28)20(16-17(2)3)23(29)26-21-12-7-8-14-27(24(21)30)15-13-18-10-5-6-11-18/h17-21H,4-16H2,1-3H3,(H2,25,28)(H,26,29)/t19?,20?,21-/m0/s1
InChIKeySSVLPVQUQMIUNC-CBNMVNINSA-N
MW421.63 g/mol
LogP3.63
Rot. Bonds11

About N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide

N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide (PubChem CID 90935950) has the molecular formula C24H43N3O3 and a molecular weight of 421.63 g/mol. Its IUPAC name is N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide.

Molecular Properties

Compound NameN'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
PubChem CID90935950
Molecular FormulaC24H43N3O3
Molecular Weight421.63 g/mol
Exact Mass421.33
IUPAC NameN'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
SMILESCCCC(C(N)=O)C(CC(C)C)C(=O)N[C@H]1CCCCN(CCC2CCCC2)C1=O
InChIInChI=1S/C24H43N3O3/c1-4-9-19(22(25)28)20(16-17(2)3)23(29)26-21-12-7-8-14-27(24(21)30)15-13-18-10-5-6-11-18/h17-21H,4-16H2,1-3H3,(H2,25,28)(H,26,29)/t19?,20?,21-/m0/s1
InChIKeySSVLPVQUQMIUNC-CBNMVNINSA-N
XLogP3.63
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
The IUPAC name of N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide (CID 90935950) is N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide.
What is the SMILES notation for N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
The canonical SMILES for N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide is CCCC(C(N)=O)C(CC(C)C)C(=O)N[C@H]1CCCCN(CCC2CCCC2)C1=O.
What is the InChIKey of N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
The InChIKey is SSVLPVQUQMIUNC-CBNMVNINSA-N. The full InChI is InChI=1S/C24H43N3O3/c1-4-9-19(22(25)28)20(16-17(2)3)23(29)26-21-12-7-8-14-27(24(21)30)15-13-18-10-5-6-11-18/h17-21H,4-16H2,1-3H3,(H2,25,28)(H,26,29)/t19?,20?,21-/m0/s1.
What are the key properties of N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide?
N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide has a molecular weight of 421.63 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide is sourced from PubChem (CID 90935950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).