3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate

C34H42N2O8S — CID 91124193

IUPAC3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
SMILESO=C(NC[C@H](O)c1ccccc1)OCCCc1ccc(-c2ccc(C(=O)NS(=O)(=O)CCCO)c(OC3CCCCC3)c2)cc1
InChIInChI=1S/C34H42N2O8S/c37-20-8-22-45(41,42)36-33(39)30-19-18-28(23-32(30)44-29-12-5-2-6-13-29)26-16-14-25(15-17-26)9-7-21-43-34(40)35-24-31(38)27-10-3-1-4-11-27/h1,3-4,10-11,14-19,23,29,31,37-38H,2,5-9,12-13,20-22,24H2,(H,35,40)(H,36,39)/t31-/m0/s1
InChIKeyUJZSYWSZCAVWKD-HKBQPEDESA-N
MW638.78 g/mol
LogP4.90
Rot. Bonds15

About 3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate

3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate (PubChem CID 91124193) has the molecular formula C34H42N2O8S and a molecular weight of 638.78 g/mol. Its IUPAC name is 3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate.

Molecular Properties

Compound Name3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
PubChem CID91124193
Molecular FormulaC34H42N2O8S
Molecular Weight638.78 g/mol
Exact Mass638.27
IUPAC Name3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
SMILESO=C(NC[C@H](O)c1ccccc1)OCCCc1ccc(-c2ccc(C(=O)NS(=O)(=O)CCCO)c(OC3CCCCC3)c2)cc1
InChIInChI=1S/C34H42N2O8S/c37-20-8-22-45(41,42)36-33(39)30-19-18-28(23-32(30)44-29-12-5-2-6-13-29)26-16-14-25(15-17-26)9-7-21-43-34(40)35-24-31(38)27-10-3-1-4-11-27/h1,3-4,10-11,14-19,23,29,31,37-38H,2,5-9,12-13,20-22,24H2,(H,35,40)(H,36,39)/t31-/m0/s1
InChIKeyUJZSYWSZCAVWKD-HKBQPEDESA-N
XLogP4.90
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.78
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate with MolForge

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Related Compounds

2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67098009
2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide
CID 67098050
2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 11563369
2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid
CID 67098253
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91456200
3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid
CID 11699932
2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67097970
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(4-hydroxybutylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 67098204
N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 67098027
[(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 69104045
2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride
CID 67097396
[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]boronic acid
CID 67098391

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
The IUPAC name of 3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate (CID 91124193) is 3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate.
What is the SMILES notation for 3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
The canonical SMILES for 3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate is O=C(NC[C@H](O)c1ccccc1)OCCCc1ccc(-c2ccc(C(=O)NS(=O)(=O)CCCO)c(OC3CCCCC3)c2)cc1.
What is the InChIKey of 3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
The InChIKey is UJZSYWSZCAVWKD-HKBQPEDESA-N. The full InChI is InChI=1S/C34H42N2O8S/c37-20-8-22-45(41,42)36-33(39)30-19-18-28(23-32(30)44-29-12-5-2-6-13-29)26-16-14-25(15-17-26)9-7-21-43-34(40)35-24-31(38)27-10-3-1-4-11-27/h1,3-4,10-11,14-19,23,29,31,37-38H,2,5-9,12-13,20-22,24H2,(H,35,40)(H,36,39)/t31-/m0/s1.
What are the key properties of 3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate has a molecular weight of 638.78 g/mol, XLogP of 4.90, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate is sourced from PubChem (CID 91124193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).