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

C27H32N4O5 — CID 3210716

IUPACN'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccccc2C)no1
InChIInChI=1S/C27H32N4O5/c1-18-8-3-6-12-22(18)26(27(34)28-20-9-4-5-10-20)31(17-21-11-7-15-35-21)25(33)14-13-24(32)29-23-16-19(2)36-30-23/h3,6-8,11-12,15-16,20,26H,4-5,9-10,13-14,17H2,1-2H3,(H,28,34)(H,29,30,32)
InChIKeyHEXXGEVRAKREFT-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.43
Rot. Bonds10

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

N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3210716) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID3210716
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC NameN'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccccc2C)no1
InChIInChI=1S/C27H32N4O5/c1-18-8-3-6-12-22(18)26(27(34)28-20-9-4-5-10-20)31(17-21-11-7-15-35-21)25(33)14-13-24(32)29-23-16-19(2)36-30-23/h3,6-8,11-12,15-16,20,26H,4-5,9-10,13-14,17H2,1-2H3,(H,28,34)(H,29,30,32)
InChIKeyHEXXGEVRAKREFT-UHFFFAOYSA-N
XLogP4.43
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3210716) is N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccccc2C)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is HEXXGEVRAKREFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-18-8-3-6-12-22(18)26(27(34)28-20-9-4-5-10-20)31(17-21-11-7-15-35-21)25(33)14-13-24(32)29-23-16-19(2)36-30-23/h3,6-8,11-12,15-16,20,26H,4-5,9-10,13-14,17H2,1-2H3,(H,28,34)(H,29,30,32).
What are the key properties of N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 492.58 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3210716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).