1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea

C33H50N2O10S — CID 12044510

IUPAC1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea
SMILESCCCCN(O)C(=O)NCCCOc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(S(=O)(=O)CCC)c1OCCC
InChIInChI=1S/C33H50N2O10S/c1-7-10-15-35(37)33(36)34-14-11-17-43-29-21-24(22-30(32(29)44-16-8-2)46(38,39)18-9-3)26-13-12-25(45-26)23-19-27(40-4)31(42-6)28(20-23)41-5/h19-22,25-26,37H,7-18H2,1-6H3,(H,34,36)/t25-,26-/m0/s1
InChIKeyRHVODKFKYRISFD-UIOOFZCWSA-N
MW666.83 g/mol
LogP6.25
Rot. Bonds19

About 1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea

1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea (PubChem CID 12044510) has the molecular formula C33H50N2O10S and a molecular weight of 666.83 g/mol. Its IUPAC name is 1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea.

Molecular Properties

Compound Name1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea
PubChem CID12044510
Molecular FormulaC33H50N2O10S
Molecular Weight666.83 g/mol
Exact Mass666.32
IUPAC Name1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea
SMILESCCCCN(O)C(=O)NCCCOc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(S(=O)(=O)CCC)c1OCCC
InChIInChI=1S/C33H50N2O10S/c1-7-10-15-35(37)33(36)34-14-11-17-43-29-21-24(22-30(32(29)44-16-8-2)46(38,39)18-9-3)26-13-12-25(45-26)23-19-27(40-4)31(42-6)28(20-23)41-5/h19-22,25-26,37H,7-18H2,1-6H3,(H,34,36)/t25-,26-/m0/s1
InChIKeyRHVODKFKYRISFD-UIOOFZCWSA-N
XLogP6.25
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea?
The IUPAC name of 1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea (CID 12044510) is 1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea.
What is the SMILES notation for 1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea?
The canonical SMILES for 1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea is CCCCN(O)C(=O)NCCCOc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(S(=O)(=O)CCC)c1OCCC.
What is the InChIKey of 1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea?
The InChIKey is RHVODKFKYRISFD-UIOOFZCWSA-N. The full InChI is InChI=1S/C33H50N2O10S/c1-7-10-15-35(37)33(36)34-14-11-17-43-29-21-24(22-30(32(29)44-16-8-2)46(38,39)18-9-3)26-13-12-25(45-26)23-19-27(40-4)31(42-6)28(20-23)41-5/h19-22,25-26,37H,7-18H2,1-6H3,(H,34,36)/t25-,26-/m0/s1.
What are the key properties of 1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea?
1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea has a molecular weight of 666.83 g/mol, XLogP of 6.25, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea is sourced from PubChem (CID 12044510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).