N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide

C30H41N3O4 — CID 163753435

IUPACN-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide
SMILESO=C(OCc1ccccc1)C(CCc1ccccc1)CC1([NH+]([O-])NCCCN2CCCC2=O)CCCC1
InChIInChI=1S/C30H41N3O4/c34-28-15-9-21-32(28)22-10-20-31-33(36)30(18-7-8-19-30)23-27(17-16-25-11-3-1-4-12-25)29(35)37-24-26-13-5-2-6-14-26/h1-6,11-14,27,31,33H,7-10,15-24H2
InChIKeyLRZVEGAHAXZDPT-UHFFFAOYSA-N
MW507.68 g/mol
LogP3.58
Rot. Bonds14

About N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide

N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide (PubChem CID 163753435) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide.

Molecular Properties

Compound NameN-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide
PubChem CID163753435
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC NameN-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide
SMILESO=C(OCc1ccccc1)C(CCc1ccccc1)CC1([NH+]([O-])NCCCN2CCCC2=O)CCCC1
InChIInChI=1S/C30H41N3O4/c34-28-15-9-21-32(28)22-10-20-31-33(36)30(18-7-8-19-30)23-27(17-16-25-11-3-1-4-12-25)29(35)37-24-26-13-5-2-6-14-26/h1-6,11-14,27,31,33H,7-10,15-24H2
InChIKeyLRZVEGAHAXZDPT-UHFFFAOYSA-N
XLogP3.58
TPSA86.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[1-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclopentyl]methyl]-3-phenoxypropanoate
CID 59892212
1-(3-phenylpropyl)pyrrolidin-2-one;dihydrochloride
CID 142636287
benzyl N-[2-(2-oxopiperidin-1-yl)ethyl]carbamate
CID 110722771
1-[3-(benzylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211877
4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one
CID 158371440
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211904
2-(dibenzylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86977003
2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide
CID 18464286
2-(2-oxopyrrolidin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 47111292
2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
CID 17212317
(2R)-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide
CID 92886577

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide?
The IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide (CID 163753435) is N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide.
What is the SMILES notation for N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide?
The canonical SMILES for N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide is O=C(OCc1ccccc1)C(CCc1ccccc1)CC1([NH+]([O-])NCCCN2CCCC2=O)CCCC1.
What is the InChIKey of N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide?
The InChIKey is LRZVEGAHAXZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4/c34-28-15-9-21-32(28)22-10-20-31-33(36)30(18-7-8-19-30)23-27(17-16-25-11-3-1-4-12-25)29(35)37-24-26-13-5-2-6-14-26/h1-6,11-14,27,31,33H,7-10,15-24H2.
What are the key properties of N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide?
N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide has a molecular weight of 507.68 g/mol, XLogP of 3.58, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide is sourced from PubChem (CID 163753435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).