3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

C36H43N3O5 — CID 135310417

IUPAC3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN(C)c1ccc(-c2ccc(CN(C(=O)C3CCC(NC(=O)OC(C)(C)C)CC3)c3cccc(C=CC(=O)O)c3)cc2)cc1
InChIInChI=1S/C36H43N3O5/c1-36(2,3)44-35(43)37-30-18-14-29(15-19-30)34(42)39(32-8-6-7-25(23-32)11-22-33(40)41)24-26-9-12-27(13-10-26)28-16-20-31(21-17-28)38(4)5/h6-13,16-17,20-23,29-30H,14-15,18-19,24H2,1-5H3,(H,37,43)(H,40,41)
InChIKeyQBJSJWMROJAHNJ-UHFFFAOYSA-N
MW597.76 g/mol
LogP7.13
Rot. Bonds9

About 3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 135310417) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is 3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID135310417
Molecular FormulaC36H43N3O5
Molecular Weight597.76 g/mol
Exact Mass597.32
IUPAC Name3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN(C)c1ccc(-c2ccc(CN(C(=O)C3CCC(NC(=O)OC(C)(C)C)CC3)c3cccc(C=CC(=O)O)c3)cc2)cc1
InChIInChI=1S/C36H43N3O5/c1-36(2,3)44-35(43)37-30-18-14-29(15-19-30)34(42)39(32-8-6-7-25(23-32)11-22-33(40)41)24-26-9-12-27(13-10-26)28-16-20-31(21-17-28)38(4)5/h6-13,16-17,20-23,29-30H,14-15,18-19,24H2,1-5H3,(H,37,43)(H,40,41)
InChIKeyQBJSJWMROJAHNJ-UHFFFAOYSA-N
XLogP7.13
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 135310417) is 3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCC(NC(=O)OC(C)(C)C)CC3)c3cccc(C=CC(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is QBJSJWMROJAHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O5/c1-36(2,3)44-35(43)37-30-18-14-29(15-19-30)34(42)39(32-8-6-7-25(23-32)11-22-33(40)41)24-26-9-12-27(13-10-26)28-16-20-31(21-17-28)38(4)5/h6-13,16-17,20-23,29-30H,14-15,18-19,24H2,1-5H3,(H,37,43)(H,40,41).
What are the key properties of 3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?
3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 597.76 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135310417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).