[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid

C29H31F3N4O9S — CID 69125337

IUPAC[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCn1cnc2cc(OC(=O)O)c(O)cc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N4O7S.C2HF3O2/c1-27(2,11-12-31-17-28-21-14-25(38-26(34)35)23(32)15-22(21)31)29-16-24(33)18-7-6-8-19(13-18)30-39(36,37)20-9-4-3-5-10-20;3-2(4,5)1(6)7/h3-10,13-15,17,24,29-30,32-33H,11-12,16H2,1-2H3,(H,34,35);(H,6,7)/t24-;/m0./s1
InChIKeyRTZKDYQGNXDCJW-JIDHJSLPSA-N
MW668.65 g/mol
LogP4.72
Rot. Bonds11

About [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid

[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid (PubChem CID 69125337) has the molecular formula C29H31F3N4O9S and a molecular weight of 668.65 g/mol. Its IUPAC name is [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid
PubChem CID69125337
Molecular FormulaC29H31F3N4O9S
Molecular Weight668.65 g/mol
Exact Mass668.18
IUPAC Name[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCn1cnc2cc(OC(=O)O)c(O)cc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N4O7S.C2HF3O2/c1-27(2,11-12-31-17-28-21-14-25(38-26(34)35)23(32)15-22(21)31)29-16-24(33)18-7-6-8-19(13-18)30-39(36,37)20-9-4-3-5-10-20;3-2(4,5)1(6)7/h3-10,13-15,17,24,29-30,32-33H,11-12,16H2,1-2H3,(H,34,35);(H,6,7)/t24-;/m0./s1
InChIKeyRTZKDYQGNXDCJW-JIDHJSLPSA-N
XLogP4.72
TPSA200.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.65
LogP ≤ 54.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid (CID 69125337) is [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid is CC(C)(CCn1cnc2cc(OC(=O)O)c(O)cc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid?
The InChIKey is RTZKDYQGNXDCJW-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H30N4O7S.C2HF3O2/c1-27(2,11-12-31-17-28-21-14-25(38-26(34)35)23(32)15-22(21)31)29-16-24(33)18-7-6-8-19(13-18)30-39(36,37)20-9-4-3-5-10-20;3-2(4,5)1(6)7/h3-10,13-15,17,24,29-30,32-33H,11-12,16H2,1-2H3,(H,34,35);(H,6,7)/t24-;/m0./s1.
What are the key properties of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid?
[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid has a molecular weight of 668.65 g/mol, XLogP of 4.72, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-hydroxybenzimidazol-5-yl] hydrogen carbonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69125337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).