1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide

C31H34N6O5S2 — CID 71050004

IUPAC1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide
SMILESCC(C)(CCn1cnc2cc(C(=O)NCc3cc(=O)[nH]s3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C31H34N6O5S2/c1-31(2,34-19-28(38)21-7-6-8-23(15-21)36-44(41,42)25-9-4-3-5-10-25)13-14-37-20-33-26-16-22(11-12-27(26)37)30(40)32-18-24-17-29(39)35-43-24/h3-12,15-17,20,28,34,36,38H,13-14,18-19H2,1-2H3,(H,32,40)(H,35,39)/t28-/m0/s1
InChIKeyZMNVQQHLXZQIAT-NDEPHWFRSA-N
MW634.78 g/mol
LogP4.01
Rot. Bonds13

About 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide

1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide (PubChem CID 71050004) has the molecular formula C31H34N6O5S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide
PubChem CID71050004
Molecular FormulaC31H34N6O5S2
Molecular Weight634.78 g/mol
Exact Mass634.20
IUPAC Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide
SMILESCC(C)(CCn1cnc2cc(C(=O)NCc3cc(=O)[nH]s3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C31H34N6O5S2/c1-31(2,34-19-28(38)21-7-6-8-23(15-21)36-44(41,42)25-9-4-3-5-10-25)13-14-37-20-33-26-16-22(11-12-27(26)37)30(40)32-18-24-17-29(39)35-43-24/h3-12,15-17,20,28,34,36,38H,13-14,18-19H2,1-2H3,(H,32,40)(H,35,39)/t28-/m0/s1
InChIKeyZMNVQQHLXZQIAT-NDEPHWFRSA-N
XLogP4.01
TPSA158.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.78
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide (CID 71050004) is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide is CC(C)(CCn1cnc2cc(C(=O)NCc3cc(=O)[nH]s3)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]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide?
The InChIKey is ZMNVQQHLXZQIAT-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34N6O5S2/c1-31(2,34-19-28(38)21-7-6-8-23(15-21)36-44(41,42)25-9-4-3-5-10-25)13-14-37-20-33-26-16-22(11-12-27(26)37)30(40)32-18-24-17-29(39)35-43-24/h3-12,15-17,20,28,34,36,38H,13-14,18-19H2,1-2H3,(H,32,40)(H,35,39)/t28-/m0/s1.
What are the key properties of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide?
1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide has a molecular weight of 634.78 g/mol, XLogP of 4.01, 13 rotatable bonds, 5 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]-N-[(3-oxo-1,2-thiazol-5-yl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 71050004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).