N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C22H27FN4O4 — CID 649526

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccc(F)cc2)no1
InChIInChI=1S/C22H27FN4O4/c1-15-12-19(26-31-15)25-20(28)10-11-22(30)27(13-16-6-8-17(23)9-7-16)14-21(29)24-18-4-2-3-5-18/h6-9,12,18H,2-5,10-11,13-14H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyBPMNIRPIPWXYDB-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.93
Rot. Bonds9

About N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 649526) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID649526
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccc(F)cc2)no1
InChIInChI=1S/C22H27FN4O4/c1-15-12-19(26-31-15)25-20(28)10-11-22(30)27(13-16-6-8-17(23)9-7-16)14-21(29)24-18-4-2-3-5-18/h6-9,12,18H,2-5,10-11,13-14H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyBPMNIRPIPWXYDB-UHFFFAOYSA-N
XLogP2.93
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 649526) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccc(F)cc2)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is BPMNIRPIPWXYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-15-12-19(26-31-15)25-20(28)10-11-22(30)27(13-16-6-8-17(23)9-7-16)14-21(29)24-18-4-2-3-5-18/h6-9,12,18H,2-5,10-11,13-14H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 430.48 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 649526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).