[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid

C29H33F3N6O7S — CID 69127876

IUPAC[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCn1cnc2cc(OC(=O)NN)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N6O5S.C2HF3O2/c1-27(2,13-14-33-18-29-23-16-21(11-12-24(23)33)38-26(35)31-28)30-17-25(34)19-7-6-8-20(15-19)32-39(36,37)22-9-4-3-5-10-22;3-2(4,5)1(6)7/h3-12,15-16,18,25,30,32,34H,13-14,17,28H2,1-2H3,(H,31,35);(H,6,7)/t25-;/m0./s1
InChIKeyHNBIGKBQEUJJMH-UQIIZPHYSA-N
MW666.68 g/mol
LogP3.92
Rot. Bonds11

About [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid

[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid (PubChem CID 69127876) has the molecular formula C29H33F3N6O7S and a molecular weight of 666.68 g/mol. Its IUPAC name is [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid
PubChem CID69127876
Molecular FormulaC29H33F3N6O7S
Molecular Weight666.68 g/mol
Exact Mass666.21
IUPAC Name[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCn1cnc2cc(OC(=O)NN)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N6O5S.C2HF3O2/c1-27(2,13-14-33-18-29-23-16-21(11-12-24(23)33)38-26(35)31-28)30-17-25(34)19-7-6-8-20(15-19)32-39(36,37)22-9-4-3-5-10-22;3-2(4,5)1(6)7/h3-12,15-16,18,25,30,32,34H,13-14,17,28H2,1-2H3,(H,31,35);(H,6,7)/t25-;/m0./s1
InChIKeyHNBIGKBQEUJJMH-UQIIZPHYSA-N
XLogP3.92
TPSA197.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 53.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid (CID 69127876) is [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid is CC(C)(CCn1cnc2cc(OC(=O)NN)ccc21)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]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid?
The InChIKey is HNBIGKBQEUJJMH-UQIIZPHYSA-N. The full InChI is InChI=1S/C27H32N6O5S.C2HF3O2/c1-27(2,13-14-33-18-29-23-16-21(11-12-24(23)33)38-26(35)31-28)30-17-25(34)19-7-6-8-20(15-19)32-39(36,37)22-9-4-3-5-10-22;3-2(4,5)1(6)7/h3-12,15-16,18,25,30,32,34H,13-14,17,28H2,1-2H3,(H,31,35);(H,6,7)/t25-;/m0./s1.
What are the key properties of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid?
[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 666.68 g/mol, XLogP of 3.92, 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]benzimidazol-5-yl] N-aminocarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69127876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).