4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid

C28H31N5O7 — CID 58346146

IUPAC4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOc1ccc(C(=O)O)cc1Nc1ccc2c(n1)N(C(=O)Nc1ccccc1)CCO2
InChIInChI=1S/C28H31N5O7/c1-28(2,3)40-27(37)29-13-15-38-21-10-9-18(25(34)35)17-20(21)31-23-12-11-22-24(32-23)33(14-16-39-22)26(36)30-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H,29,37)(H,30,36)(H,31,32)(H,34,35)
InChIKeyKQHWQLVYXJRAAK-UHFFFAOYSA-N
MW549.58 g/mol
LogP4.86
Rot. Bonds8

About 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid

4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid (PubChem CID 58346146) has the molecular formula C28H31N5O7 and a molecular weight of 549.58 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid
PubChem CID58346146
Molecular FormulaC28H31N5O7
Molecular Weight549.58 g/mol
Exact Mass549.22
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOc1ccc(C(=O)O)cc1Nc1ccc2c(n1)N(C(=O)Nc1ccccc1)CCO2
InChIInChI=1S/C28H31N5O7/c1-28(2,3)40-27(37)29-13-15-38-21-10-9-18(25(34)35)17-20(21)31-23-12-11-22-24(32-23)33(14-16-39-22)26(36)30-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H,29,37)(H,30,36)(H,31,32)(H,34,35)
InChIKeyKQHWQLVYXJRAAK-UHFFFAOYSA-N
XLogP4.86
TPSA151.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid (CID 58346146) is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid is CC(C)(C)OC(=O)NCCOc1ccc(C(=O)O)cc1Nc1ccc2c(n1)N(C(=O)Nc1ccccc1)CCO2.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid?
The InChIKey is KQHWQLVYXJRAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O7/c1-28(2,3)40-27(37)29-13-15-38-21-10-9-18(25(34)35)17-20(21)31-23-12-11-22-24(32-23)33(14-16-39-22)26(36)30-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H,29,37)(H,30,36)(H,31,32)(H,34,35).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid?
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid has a molecular weight of 549.58 g/mol, XLogP of 4.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid is sourced from PubChem (CID 58346146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).