3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide

C41H53N7O3S — CID 158555875

About 3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide

3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide (PubChem CID 158555875) has the molecular formula C41H53N7O3S and a molecular weight of 723.99 g/mol. Its IUPAC name is 3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide.

Molecular Properties

• Compound Name: 3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide
• PubChem CID: 158555875
• Molecular Formula: C41H53N7O3S
• Molecular Weight: 723.99 g/mol
• Exact Mass: 723.39
• IUPAC Name: 3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide
• SMILES: CCCN(CCC)c1ccc(-c2nc3cc(C(CC(N)=O)NCc4cccn4S(=O)(=O)c4ccccc4)ccc3n2CCCN2CCCCC2)cc1
• InChI: InChI=1S/C41H53N7O3S/c1-3-22-46(23-4-2)34-19-16-32(17-20-34)41-44-38-29-33(18-21-39(38)47(41)27-12-26-45-24-9-6-10-25-45)37(30-40(42)49)43-31-35-13-11-28-48(35)52(50,51)36-14-7-5-8-15-36/h5,7-8,11,13-21,28-29,37,43H,3-4,6,9-10,12,22-27,30-31H2,1-2H3,(H2,42,49)
• InChIKey: HQHAUOODDZFKGF-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 118.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.99
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide?

The IUPAC name of 3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide (CID 158555875) is 3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide.

What is the SMILES notation for 3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide?

The canonical SMILES for 3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide is CCCN(CCC)c1ccc(-c2nc3cc(C(CC(N)=O)NCc4cccn4S(=O)(=O)c4ccccc4)ccc3n2CCCN2CCCCC2)cc1.

What is the InChIKey of 3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide?

The InChIKey is HQHAUOODDZFKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N7O3S/c1-3-22-46(23-4-2)34-19-16-32(17-20-34)41-44-38-29-33(18-21-39(38)47(41)27-12-26-45-24-9-6-10-25-45)37(30-40(42)49)43-31-35-13-11-28-48(35)52(50,51)36-14-7-5-8-15-36/h5,7-8,11,13-21,28-29,37,43H,3-4,6,9-10,12,22-27,30-31H2,1-2H3,(H2,42,49).

What are the key properties of 3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide?

3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide has a molecular weight of 723.99 g/mol, XLogP of 6.95, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-3-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]propanamide is sourced from PubChem (CID 158555875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).