1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid

C33H41N5O6S — CID 69239755

About 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid

1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid (PubChem CID 69239755) has the molecular formula C33H41N5O6S and a molecular weight of 635.79 g/mol. Its IUPAC name is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 69239755
• Molecular Formula: C33H41N5O6S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.28
• IUPAC Name: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid
• SMILES: CC(C)(CCn1c(CCN2CCOCC2)nc2cc(C(=O)O)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C33H41N5O6S/c1-33(2,34-23-30(39)24-7-6-8-26(21-24)36-45(42,43)27-9-4-3-5-10-27)14-16-38-29-12-11-25(32(40)41)22-28(29)35-31(38)13-15-37-17-19-44-20-18-37/h3-12,21-22,30,34,36,39H,13-20,23H2,1-2H3,(H,40,41)/t30-/m0/s1
• InChIKey: SZDNHKPQKOLSKE-PMERELPUSA-N
• XLogP: 3.90
• TPSA: 146.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid (CID 69239755) is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid is CC(C)(CCn1c(CCN2CCOCC2)nc2cc(C(=O)O)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.

What is the InChIKey of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid?

The InChIKey is SZDNHKPQKOLSKE-PMERELPUSA-N. The full InChI is InChI=1S/C33H41N5O6S/c1-33(2,34-23-30(39)24-7-6-8-26(21-24)36-45(42,43)27-9-4-3-5-10-27)14-16-38-29-12-11-25(32(40)41)22-28(29)35-31(38)13-15-37-17-19-44-20-18-37/h3-12,21-22,30,34,36,39H,13-20,23H2,1-2H3,(H,40,41)/t30-/m0/s1.

What are the key properties of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid?

1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid has a molecular weight of 635.79 g/mol, XLogP of 3.90, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-2-(2-morpholin-4-ylethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 69239755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).