N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide

C23H30N4O6 — CID 93488921

IUPACN-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cc(C)on2)cc1
InChIInChI=1S/C23H30N4O6/c1-16-12-20(26-33-16)27(15-22(29)25-14-19-4-3-11-32-19)23(30)10-9-21(28)24-13-17-5-7-18(31-2)8-6-17/h5-8,12,19H,3-4,9-11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1
InChIKeyYTBAOXIAAUOZRC-IBGZPJMESA-N
MW458.52 g/mol
LogP1.72
Rot. Bonds11

About N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide

N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide (PubChem CID 93488921) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
PubChem CID93488921
Molecular FormulaC23H30N4O6
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC NameN-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cc(C)on2)cc1
InChIInChI=1S/C23H30N4O6/c1-16-12-20(26-33-16)27(15-22(29)25-14-19-4-3-11-32-19)23(30)10-9-21(28)24-13-17-5-7-18(31-2)8-6-17/h5-8,12,19H,3-4,9-11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1
InChIKeyYTBAOXIAAUOZRC-IBGZPJMESA-N
XLogP1.72
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
CID 45076441
methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate
CID 3210834
N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2R)-oxolan-2-yl]methyl]-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
CID 7397522
N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
CID 3210829
N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide
CID 45076418
4-N-[(4-methoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045580
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
3-(4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015917
N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 651872
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 7419913
N-[(4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055261
2-(4-methoxy-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 815924

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide (CID 93488921) is N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide is COc1ccc(CNC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cc(C)on2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide?
The InChIKey is YTBAOXIAAUOZRC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N4O6/c1-16-12-20(26-33-16)27(15-22(29)25-14-19-4-3-11-32-19)23(30)10-9-21(28)24-13-17-5-7-18(31-2)8-6-17/h5-8,12,19H,3-4,9-11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide?
N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide has a molecular weight of 458.52 g/mol, XLogP of 1.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide is sourced from PubChem (CID 93488921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).