N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C27H32N4O5 — CID 3206377

IUPACN'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)no1
InChIInChI=1S/C27H32N4O5/c1-19-17-23(30-36-19)29-24(32)14-15-25(33)31(18-22-13-8-16-35-22)26(20-9-4-2-5-10-20)27(34)28-21-11-6-3-7-12-21/h2,4-5,8-10,13,16-17,21,26H,3,6-7,11-12,14-15,18H2,1H3,(H,28,34)(H,29,30,32)
InChIKeyFCGUGAFYRLKCKD-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.51
Rot. Bonds10

About N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3206377) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID3206377
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC NameN'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)no1
InChIInChI=1S/C27H32N4O5/c1-19-17-23(30-36-19)29-24(32)14-15-25(33)31(18-22-13-8-16-35-22)26(20-9-4-2-5-10-20)27(34)28-21-11-6-3-7-12-21/h2,4-5,8-10,13,16-17,21,26H,3,6-7,11-12,14-15,18H2,1H3,(H,28,34)(H,29,30,32)
InChIKeyFCGUGAFYRLKCKD-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3206377) is N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCCC2)c2ccccc2)no1.
What is the InChIKey of N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is FCGUGAFYRLKCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-19-17-23(30-36-19)29-24(32)14-15-25(33)31(18-22-13-8-16-35-22)26(20-9-4-2-5-10-20)27(34)28-21-11-6-3-7-12-21/h2,4-5,8-10,13,16-17,21,26H,3,6-7,11-12,14-15,18H2,1H3,(H,28,34)(H,29,30,32).
What are the key properties of N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 492.58 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3206377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).