N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C27H38N4O4 — CID 3210713

IUPACN'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CCC(C)C)C(C(=O)NC2CCCC2)c2ccccc2C)no1
InChIInChI=1S/C27H38N4O4/c1-18(2)15-16-31(25(33)14-13-24(32)29-23-17-20(4)35-30-23)26(22-12-8-5-9-19(22)3)27(34)28-21-10-6-7-11-21/h5,8-9,12,17-18,21,26H,6-7,10-11,13-16H2,1-4H3,(H,28,34)(H,29,30,32)
InChIKeyMCMDZATYNQGHLY-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.68
Rot. Bonds11

About N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3210713) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID3210713
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC NameN'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CCC(C)C)C(C(=O)NC2CCCC2)c2ccccc2C)no1
InChIInChI=1S/C27H38N4O4/c1-18(2)15-16-31(25(33)14-13-24(32)29-23-17-20(4)35-30-23)26(22-12-8-5-9-19(22)3)27(34)28-21-10-6-7-11-21/h5,8-9,12,17-18,21,26H,6-7,10-11,13-16H2,1-4H3,(H,28,34)(H,29,30,32)
InChIKeyMCMDZATYNQGHLY-UHFFFAOYSA-N
XLogP4.68
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3210713) is N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)C(C(=O)NC2CCCC2)c2ccccc2C)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is MCMDZATYNQGHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-18(2)15-16-31(25(33)14-13-24(32)29-23-17-20(4)35-30-23)26(22-12-8-5-9-19(22)3)27(34)28-21-10-6-7-11-21/h5,8-9,12,17-18,21,26H,6-7,10-11,13-16H2,1-4H3,(H,28,34)(H,29,30,32).
What are the key properties of N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 482.63 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3210713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).