2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide

C35H43N5O4 — CID 144514243

IUPAC2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCCC(=O)NCCCNCC(=O)c1ccc(N2CCC3C(CC2)C3c2ccccc2C)c(NC(=O)c2coc(C3CC3)n2)c1
InChIInChI=1S/C35H43N5O4/c1-3-32(42)37-16-6-15-36-20-31(41)24-11-12-30(28(19-24)38-34(43)29-21-44-35(39-29)23-9-10-23)40-17-13-26-27(14-18-40)33(26)25-8-5-4-7-22(25)2/h4-5,7-8,11-12,19,21,23,26-27,33,36H,3,6,9-10,13-18,20H2,1-2H3,(H,37,42)(H,38,43)
InChIKeyVMXLHZPEVJUVRB-UHFFFAOYSA-N
MW597.76 g/mol
LogP5.43
Rot. Bonds13

About 2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide

2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 144514243) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID144514243
Molecular FormulaC35H43N5O4
Molecular Weight597.76 g/mol
Exact Mass597.33
IUPAC Name2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCCC(=O)NCCCNCC(=O)c1ccc(N2CCC3C(CC2)C3c2ccccc2C)c(NC(=O)c2coc(C3CC3)n2)c1
InChIInChI=1S/C35H43N5O4/c1-3-32(42)37-16-6-15-36-20-31(41)24-11-12-30(28(19-24)38-34(43)29-21-44-35(39-29)23-9-10-23)40-17-13-26-27(14-18-40)33(26)25-8-5-4-7-22(25)2/h4-5,7-8,11-12,19,21,23,26-27,33,36H,3,6,9-10,13-18,20H2,1-2H3,(H,37,42)(H,38,43)
InChIKeyVMXLHZPEVJUVRB-UHFFFAOYSA-N
XLogP5.43
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide (CID 144514243) is 2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide is CCC(=O)NCCCNCC(=O)c1ccc(N2CCC3C(CC2)C3c2ccccc2C)c(NC(=O)c2coc(C3CC3)n2)c1.
What is the InChIKey of 2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is VMXLHZPEVJUVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-3-32(42)37-16-6-15-36-20-31(41)24-11-12-30(28(19-24)38-34(43)29-21-44-35(39-29)23-9-10-23)40-17-13-26-27(14-18-40)33(26)25-8-5-4-7-22(25)2/h4-5,7-8,11-12,19,21,23,26-27,33,36H,3,6,9-10,13-18,20H2,1-2H3,(H,37,42)(H,38,43).
What are the key properties of 2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide?
2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 597.76 g/mol, XLogP of 5.43, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 144514243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).