methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate

C38H37Cl2N5O5S — CID 126616345

About methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate

methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate (PubChem CID 126616345) has the molecular formula C38H37Cl2N5O5S and a molecular weight of 746.72 g/mol. Its IUPAC name is methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate
• PubChem CID: 126616345
• Molecular Formula: C38H37Cl2N5O5S
• Molecular Weight: 746.72 g/mol
• Exact Mass: 745.19
• IUPAC Name: methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate
• SMILES: COC(=O)CCN(C=O)c1ccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cn1
• InChI: InChI=1S/C38H37Cl2N5O5S/c1-50-36(47)18-19-43(24-46)35-15-13-32(23-41-35)51(48,49)44-20-16-31(17-21-44)45-34-22-28(8-14-33(34)42-38(45)27-2-3-27)37(25-4-9-29(39)10-5-25)26-6-11-30(40)12-7-26/h4-15,22-24,27,31,37H,2-3,16-21H2,1H3
• InChIKey: QLNYCPZCUMZOOD-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 114.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.72
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate?

The IUPAC name of methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate (CID 126616345) is methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate.

What is the SMILES notation for methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate?

The canonical SMILES for methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate is COC(=O)CCN(C=O)c1ccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cn1.

What is the InChIKey of methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate?

The InChIKey is QLNYCPZCUMZOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N5O5S/c1-50-36(47)18-19-43(24-46)35-15-13-32(23-41-35)51(48,49)44-20-16-31(17-21-44)45-34-22-28(8-14-33(34)42-38(45)27-2-3-27)37(25-4-9-29(39)10-5-25)26-6-11-30(40)12-7-26/h4-15,22-24,27,31,37H,2-3,16-21H2,1H3.

What are the key properties of methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate?

methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate has a molecular weight of 746.72 g/mol, XLogP of 7.35, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate is sourced from PubChem (CID 126616345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).