2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid

C32H39N3O7 — CID 71183850

IUPAC2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCC1CC1(C(=O)O)c1cn(-c2ccc(Oc3ccccc3)cc2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H39N3O7/c1-30(2,3)41-28(38)35(29(39)42-31(4,5)6)18-10-11-22-19-32(22,27(36)37)26-20-34(21-33-26)23-14-16-25(17-15-23)40-24-12-8-7-9-13-24/h7-9,12-17,20-22H,10-11,18-19H2,1-6H3,(H,36,37)
InChIKeyYSFAAOJUQICOJU-UHFFFAOYSA-N
MW577.68 g/mol
LogP6.96
Rot. Bonds9

About 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid

2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 71183850) has the molecular formula C32H39N3O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID71183850
Molecular FormulaC32H39N3O7
Molecular Weight577.68 g/mol
Exact Mass577.28
IUPAC Name2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCC1CC1(C(=O)O)c1cn(-c2ccc(Oc3ccccc3)cc2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H39N3O7/c1-30(2,3)41-28(38)35(29(39)42-31(4,5)6)18-10-11-22-19-32(22,27(36)37)26-20-34(21-33-26)23-14-16-25(17-15-23)40-24-12-8-7-9-13-24/h7-9,12-17,20-22H,10-11,18-19H2,1-6H3,(H,36,37)
InChIKeyYSFAAOJUQICOJU-UHFFFAOYSA-N
XLogP6.96
TPSA120.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid (CID 71183850) is 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N(CCCC1CC1(C(=O)O)c1cn(-c2ccc(Oc3ccccc3)cc2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is YSFAAOJUQICOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7/c1-30(2,3)41-28(38)35(29(39)42-31(4,5)6)18-10-11-22-19-32(22,27(36)37)26-20-34(21-33-26)23-14-16-25(17-15-23)40-24-12-8-7-9-13-24/h7-9,12-17,20-22H,10-11,18-19H2,1-6H3,(H,36,37).
What are the key properties of 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid?
2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 577.68 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1-[1-(4-phenoxyphenyl)imidazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71183850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).