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

C24H30N4O7 — CID 3210835

IUPACethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C24H30N4O7/c1-3-33-24(32)17-6-8-18(9-7-17)28(15-22(30)25-14-19-5-4-12-34-19)23(31)11-10-21(29)26-20-13-16(2)35-27-20/h6-9,13,19H,3-5,10-12,14-15H2,1-2H3,(H,25,30)(H,26,27,29)
InChIKeyLVNYHAYPRBQDBS-UHFFFAOYSA-N
MW486.53 g/mol
LogP2.21
Rot. Bonds11

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

ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate (PubChem CID 3210835) has the molecular formula C24H30N4O7 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate
PubChem CID3210835
Molecular FormulaC24H30N4O7
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Nameethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C24H30N4O7/c1-3-33-24(32)17-6-8-18(9-7-17)28(15-22(30)25-14-19-5-4-12-34-19)23(31)11-10-21(29)26-20-13-16(2)35-27-20/h6-9,13,19H,3-5,10-12,14-15H2,1-2H3,(H,25,30)(H,26,27,29)
InChIKeyLVNYHAYPRBQDBS-UHFFFAOYSA-N
XLogP2.21
TPSA140.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate (CID 3210835) is ethyl 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 ethyl 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 ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate is CCOC(=O)c1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate?
The InChIKey is LVNYHAYPRBQDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7/c1-3-33-24(32)17-6-8-18(9-7-17)28(15-22(30)25-14-19-5-4-12-34-19)23(31)11-10-21(29)26-20-13-16(2)35-27-20/h6-9,13,19H,3-5,10-12,14-15H2,1-2H3,(H,25,30)(H,26,27,29).
What are the key properties of ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate?
ethyl 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 486.53 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 3210835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).