N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide

C30H34N4O3 — CID 21156922

IUPACN'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(C(C(N)=O)(C2CCCC2)N(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2C)cc1
InChIInChI=1S/C30H34N4O3/c1-21-14-16-24(17-15-21)30(29(31)37,23-10-4-5-11-23)34(25-12-6-3-9-22(25)2)28(36)19-18-27(35)33-26-13-7-8-20-32-26/h3,6-9,12-17,20,23H,4-5,10-11,18-19H2,1-2H3,(H2,31,37)(H,32,33,35)
InChIKeyCGWBJNDXQBMKJF-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.02
Rot. Bonds9

About N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide

N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 21156922) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide
PubChem CID21156922
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC NameN'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(C(C(N)=O)(C2CCCC2)N(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2C)cc1
InChIInChI=1S/C30H34N4O3/c1-21-14-16-24(17-15-21)30(29(31)37,23-10-4-5-11-23)34(25-12-6-3-9-22(25)2)28(36)19-18-27(35)33-26-13-7-8-20-32-26/h3,6-9,12-17,20,23H,4-5,10-11,18-19H2,1-2H3,(H2,31,37)(H,32,33,35)
InChIKeyCGWBJNDXQBMKJF-UHFFFAOYSA-N
XLogP5.02
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide (CID 21156922) is N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide is Cc1ccc(C(C(N)=O)(C2CCCC2)N(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2C)cc1.
What is the InChIKey of N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is CGWBJNDXQBMKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-21-14-16-24(17-15-21)30(29(31)37,23-10-4-5-11-23)34(25-12-6-3-9-22(25)2)28(36)19-18-27(35)33-26-13-7-8-20-32-26/h3,6-9,12-17,20,23H,4-5,10-11,18-19H2,1-2H3,(H2,31,37)(H,32,33,35).
What are the key properties of N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide?
N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 498.63 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-amino-1-cyclopentyl-1-(4-methylphenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 21156922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).