methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate

C23H28N4O7 — CID 3210834

IUPACmethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C23H28N4O7/c1-15-12-19(26-34-15)25-20(28)9-10-22(30)27(14-21(29)24-13-18-4-3-11-33-18)17-7-5-16(6-8-17)23(31)32-2/h5-8,12,18H,3-4,9-11,13-14H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyWRMQQFRPQAQIEA-UHFFFAOYSA-N
MW472.50 g/mol
LogP1.82
Rot. Bonds10

About methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate

methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate (PubChem CID 3210834) has the molecular formula C23H28N4O7 and a molecular weight of 472.50 g/mol. Its IUPAC name is methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate
PubChem CID3210834
Molecular FormulaC23H28N4O7
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Namemethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C23H28N4O7/c1-15-12-19(26-34-15)25-20(28)9-10-22(30)27(14-21(29)24-13-18-4-3-11-33-18)17-7-5-16(6-8-17)23(31)32-2/h5-8,12,18H,3-4,9-11,13-14H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyWRMQQFRPQAQIEA-UHFFFAOYSA-N
XLogP1.82
TPSA140.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate with MolForge

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Related Compounds

N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
CID 3210829
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-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
CID 7219521
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
N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
CID 45076441
N'-(5-methyl-1,2-oxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41452901
2-(N,4-diacetylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113175560
2-(N-acetyl-4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113173863
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 650001
N'-(2-ethoxyphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 655529
N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 645788
2-(N-acetyl-4-ethylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113169221

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate (CID 3210834) is methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate is COC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate?
The InChIKey is WRMQQFRPQAQIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7/c1-15-12-19(26-34-15)25-20(28)9-10-22(30)27(14-21(29)24-13-18-4-3-11-33-18)17-7-5-16(6-8-17)23(31)32-2/h5-8,12,18H,3-4,9-11,13-14H2,1-2H3,(H,24,29)(H,25,26,28).
What are the key properties of methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate?
methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate has a molecular weight of 472.50 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate is sourced from PubChem (CID 3210834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).