[1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid

C37H42ClN5O4 — CID 90045459

About [1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid

[1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid (PubChem CID 90045459) has the molecular formula C37H42ClN5O4 and a molecular weight of 656.23 g/mol. Its IUPAC name is [1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid
• PubChem CID: 90045459
• Molecular Formula: C37H42ClN5O4
• Molecular Weight: 656.23 g/mol
• Exact Mass: 655.29
• IUPAC Name: [1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid
• SMILES: C=CC(=O)N1CCCC(n2c(NC(=O)c3ccc(Cl)cc3)nc3cc(C(Cc4ccccc4)N(C(=O)O)C(C)C(C)(C)C)ccc32)C1
• InChI: InChI=1S/C37H42ClN5O4/c1-6-33(44)41-20-10-13-29(23-41)43-31-19-16-27(22-30(31)39-35(43)40-34(45)26-14-17-28(38)18-15-26)32(21-25-11-8-7-9-12-25)42(36(46)47)24(2)37(3,4)5/h6-9,11-12,14-19,22,24,29,32H,1,10,13,20-21,23H2,2-5H3,(H,46,47)(H,39,40,45)
• InChIKey: JVEORMQZTASAIN-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.23
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid?

The IUPAC name of [1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid (CID 90045459) is [1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid.

What is the SMILES notation for [1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid?

The canonical SMILES for [1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid is C=CC(=O)N1CCCC(n2c(NC(=O)c3ccc(Cl)cc3)nc3cc(C(Cc4ccccc4)N(C(=O)O)C(C)C(C)(C)C)ccc32)C1.

What is the InChIKey of [1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid?

The InChIKey is JVEORMQZTASAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O4/c1-6-33(44)41-20-10-13-29(23-41)43-31-19-16-27(22-30(31)39-35(43)40-34(45)26-14-17-28(38)18-15-26)32(21-25-11-8-7-9-12-25)42(36(46)47)24(2)37(3,4)5/h6-9,11-12,14-19,22,24,29,32H,1,10,13,20-21,23H2,2-5H3,(H,46,47)(H,39,40,45).

What are the key properties of [1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid?

[1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid has a molecular weight of 656.23 g/mol, XLogP of 7.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(4-chlorobenzoyl)amino]-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-5-yl]-2-phenylethyl]-(3,3-dimethylbutan-2-yl)carbamic acid is sourced from PubChem (CID 90045459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).