N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

C27H38N4O5 — CID 3210801

IUPACN'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CCC(C)C)C(C(=O)NCC2CCCO2)c2ccccc2C)no1
InChIInChI=1S/C27H38N4O5/c1-18(2)13-14-31(25(33)12-11-24(32)29-23-16-20(4)36-30-23)26(22-10-6-5-8-19(22)3)27(34)28-17-21-9-7-15-35-21/h5-6,8,10,16,18,21,26H,7,9,11-15,17H2,1-4H3,(H,28,34)(H,29,30,32)
InChIKeyYMCYKHATAPJVME-UHFFFAOYSA-N
MW498.62 g/mol
LogP3.92
Rot. Bonds12

About N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (PubChem CID 3210801) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.

Molecular Properties

Compound NameN'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
PubChem CID3210801
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC NameN'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CCC(C)C)C(C(=O)NCC2CCCO2)c2ccccc2C)no1
InChIInChI=1S/C27H38N4O5/c1-18(2)13-14-31(25(33)12-11-24(32)29-23-16-20(4)36-30-23)26(22-10-6-5-8-19(22)3)27(34)28-17-21-9-7-15-35-21/h5-6,8,10,16,18,21,26H,7,9,11-15,17H2,1-4H3,(H,28,34)(H,29,30,32)
InChIKeyYMCYKHATAPJVME-UHFFFAOYSA-N
XLogP3.92
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The IUPAC name of N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (CID 3210801) is N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.
What is the SMILES notation for N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The canonical SMILES for N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)C(C(=O)NCC2CCCO2)c2ccccc2C)no1.
What is the InChIKey of N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The InChIKey is YMCYKHATAPJVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-18(2)13-14-31(25(33)12-11-24(32)29-23-16-20(4)36-30-23)26(22-10-6-5-8-19(22)3)27(34)28-17-21-9-7-15-35-21/h5-6,8,10,16,18,21,26H,7,9,11-15,17H2,1-4H3,(H,28,34)(H,29,30,32).
What are the key properties of N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide has a molecular weight of 498.62 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[1-(2-methylphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is sourced from PubChem (CID 3210801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).