3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea

C33H41BrN2O8S — CID 10628536

IUPAC3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea
SMILESCCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccccc1Br
InChIInChI=1S/C33H41BrN2O8S/c1-6-7-14-36(38)33(37)35-24-17-21(18-27(39-2)31(24)43-15-16-45-30-11-9-8-10-23(30)34)25-12-13-26(44-25)22-19-28(40-3)32(42-5)29(20-22)41-4/h8-11,17-20,25-26,38H,6-7,12-16H2,1-5H3,(H,35,37)/t25-,26-/m0/s1
InChIKeyADGAICNUKKFKGZ-UIOOFZCWSA-N
MW705.67 g/mol
LogP8.27
Rot. Bonds15

About 3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea

3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea (PubChem CID 10628536) has the molecular formula C33H41BrN2O8S and a molecular weight of 705.67 g/mol. Its IUPAC name is 3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea.

Molecular Properties

Compound Name3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea
PubChem CID10628536
Molecular FormulaC33H41BrN2O8S
Molecular Weight705.67 g/mol
Exact Mass704.18
IUPAC Name3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea
SMILESCCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccccc1Br
InChIInChI=1S/C33H41BrN2O8S/c1-6-7-14-36(38)33(37)35-24-17-21(18-27(39-2)31(24)43-15-16-45-30-11-9-8-10-23(30)34)25-12-13-26(44-25)22-19-28(40-3)32(42-5)29(20-22)41-4/h8-11,17-20,25-26,38H,6-7,12-16H2,1-5H3,(H,35,37)/t25-,26-/m0/s1
InChIKeyADGAICNUKKFKGZ-UIOOFZCWSA-N
XLogP8.27
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.67
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea?
The IUPAC name of 3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea (CID 10628536) is 3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea.
What is the SMILES notation for 3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea?
The canonical SMILES for 3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea is CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccccc1Br.
What is the InChIKey of 3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea?
The InChIKey is ADGAICNUKKFKGZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C33H41BrN2O8S/c1-6-7-14-36(38)33(37)35-24-17-21(18-27(39-2)31(24)43-15-16-45-30-11-9-8-10-23(30)34)25-12-13-26(44-25)22-19-28(40-3)32(42-5)29(20-22)41-4/h8-11,17-20,25-26,38H,6-7,12-16H2,1-5H3,(H,35,37)/t25-,26-/m0/s1.
What are the key properties of 3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea?
3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea has a molecular weight of 705.67 g/mol, XLogP of 8.27, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-bromophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1-butyl-1-hydroxyurea is sourced from PubChem (CID 10628536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).