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

C27H32N4O5 — CID 3862951

IUPACN'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2ccccc2C)C(C(=O)NC2CCCC2)c2ccc(C)o2)no1
InChIInChI=1S/C27H32N4O5/c1-17-8-4-7-11-21(17)31(25(33)15-14-24(32)29-23-16-19(3)36-30-23)26(22-13-12-18(2)35-22)27(34)28-20-9-5-6-10-20/h4,7-8,11-13,16,20,26H,5-6,9-10,14-15H2,1-3H3,(H,28,34)(H,29,30,32)
InChIKeyBSVGFBKGDYPKLJ-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.74
Rot. Bonds9

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

N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide (PubChem CID 3862951) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
PubChem CID3862951
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC NameN'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2ccccc2C)C(C(=O)NC2CCCC2)c2ccc(C)o2)no1
InChIInChI=1S/C27H32N4O5/c1-17-8-4-7-11-21(17)31(25(33)15-14-24(32)29-23-16-19(3)36-30-23)26(22-13-12-18(2)35-22)27(34)28-20-9-5-6-10-20/h4,7-8,11-13,16,20,26H,5-6,9-10,14-15H2,1-3H3,(H,28,34)(H,29,30,32)
InChIKeyBSVGFBKGDYPKLJ-UHFFFAOYSA-N
XLogP4.74
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
CID 7420004
N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide
CID 40624751
ethyl 2-[[2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]amino]acetate
CID 3210715
N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide
CID 40783880
N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
CID 25318703
N'-butyl-N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3210748
N'-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3863561
N'-(2-chlorophenyl)-N'-[(1R)-1-(2-chlorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 98109332
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3210776
N'-[1-(2,3-dimethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
CID 3216133
N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 40624527
N-[(1R)-2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)thiadiazole-4-carboxamide
CID 1452161

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide (CID 3862951) is N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(c2ccccc2C)C(C(=O)NC2CCCC2)c2ccc(C)o2)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide?
The InChIKey is BSVGFBKGDYPKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-17-8-4-7-11-21(17)31(25(33)15-14-24(32)29-23-16-19(3)36-30-23)26(22-13-12-18(2)35-22)27(34)28-20-9-5-6-10-20/h4,7-8,11-13,16,20,26H,5-6,9-10,14-15H2,1-3H3,(H,28,34)(H,29,30,32).
What are the key properties of N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide?
N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide has a molecular weight of 492.58 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide is sourced from PubChem (CID 3862951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).