3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol

C33H37Cl2N3O6 — CID 67484817

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol

3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol (PubChem CID 67484817) has the molecular formula C33H37Cl2N3O6 and a molecular weight of 642.58 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol.

Molecular Properties

• Compound Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol
• PubChem CID: 67484817
• Molecular Formula: C33H37Cl2N3O6
• Molecular Weight: 642.58 g/mol
• Exact Mass: 641.21
• IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol
• SMILES: CC(C)O.O=C(NCC(O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C30H29Cl2N3O5.C3H8O/c31-23-14-24(32)16-25(15-23)34-30(40)35(26-12-10-21(11-13-26)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-27(36)29(38)39;1-3(2)4/h4,6-16,27,36H,1-3,5,17-18H2,(H,33,37)(H,34,40)(H,38,39);3-4H,1-2H3
• InChIKey: BGWNUHKYVPWOMF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 139.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.58
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol?

The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol (CID 67484817) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol.

What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol?

The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol is CC(C)O.O=C(NCC(O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol?

The InChIKey is BGWNUHKYVPWOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O5.C3H8O/c31-23-14-24(32)16-25(15-23)34-30(40)35(26-12-10-21(11-13-26)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-27(36)29(38)39;1-3(2)4/h4,6-16,27,36H,1-3,5,17-18H2,(H,33,37)(H,34,40)(H,38,39);3-4H,1-2H3.

What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol?

3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol has a molecular weight of 642.58 g/mol, XLogP of 6.75, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol is sourced from PubChem (CID 67484817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).