propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate

C33H41ClN4O4 — CID 21276954

About propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate

propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 21276954) has the molecular formula C33H41ClN4O4 and a molecular weight of 593.17 g/mol. Its IUPAC name is propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 21276954
• Molecular Formula: C33H41ClN4O4
• Molecular Weight: 593.17 g/mol
• Exact Mass: 592.28
• IUPAC Name: propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)NC(C)(C)C)C(c2ccccc2Cl)C(C(=O)OC(C)C)=C(COCCCc2nc3ccccc3n2C)N1
• InChI: InChI=1S/C33H41ClN4O4/c1-20(2)42-32(40)30-25(19-41-18-12-17-27-36-24-15-10-11-16-26(24)38(27)7)35-21(3)28(31(39)37-33(4,5)6)29(30)22-13-8-9-14-23(22)34/h8-11,13-16,20,29,35H,12,17-19H2,1-7H3,(H,37,39)
• InChIKey: ADWLHOJXRMFAIU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.17
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate (CID 21276954) is propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)NC(C)(C)C)C(c2ccccc2Cl)C(C(=O)OC(C)C)=C(COCCCc2nc3ccccc3n2C)N1.

What is the InChIKey of propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is ADWLHOJXRMFAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN4O4/c1-20(2)42-32(40)30-25(19-41-18-12-17-27-36-24-15-10-11-16-26(24)38(27)7)35-21(3)28(31(39)37-33(4,5)6)29(30)22-13-8-9-14-23(22)34/h8-11,13-16,20,29,35H,12,17-19H2,1-7H3,(H,37,39).

What are the key properties of propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate?

propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 593.17 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[3-(1-methylbenzimidazol-2-yl)propoxymethyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 21276954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).