2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid

C33H40N2O9S — CID 67098253

IUPAC2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid
SMILESO=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(OCCN(C[C@H](O)c3ccccc3)C(=O)O)cc2)cc1OC1CCCCC1
InChIInChI=1S/C33H40N2O9S/c36-19-7-21-45(41,42)34-32(38)29-17-14-26(22-31(29)44-28-10-5-2-6-11-28)24-12-15-27(16-13-24)43-20-18-35(33(39)40)23-30(37)25-8-3-1-4-9-25/h1,3-4,8-9,12-17,22,28,30,36-37H,2,5-7,10-11,18-21,23H2,(H,34,38)(H,39,40)/t30-/m0/s1
InChIKeyYYTWONSHWOWAFP-PMERELPUSA-N
MW640.76 g/mol
LogP4.60
Rot. Bonds15

About 2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid

2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid (PubChem CID 67098253) has the molecular formula C33H40N2O9S and a molecular weight of 640.76 g/mol. Its IUPAC name is 2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid
PubChem CID67098253
Molecular FormulaC33H40N2O9S
Molecular Weight640.76 g/mol
Exact Mass640.25
IUPAC Name2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid
SMILESO=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(OCCN(C[C@H](O)c3ccccc3)C(=O)O)cc2)cc1OC1CCCCC1
InChIInChI=1S/C33H40N2O9S/c36-19-7-21-45(41,42)34-32(38)29-17-14-26(22-31(29)44-28-10-5-2-6-11-28)24-12-15-27(16-13-24)43-20-18-35(33(39)40)23-30(37)25-8-3-1-4-9-25/h1,3-4,8-9,12-17,22,28,30,36-37H,2,5-7,10-11,18-21,23H2,(H,34,38)(H,39,40)/t30-/m0/s1
InChIKeyYYTWONSHWOWAFP-PMERELPUSA-N
XLogP4.60
TPSA162.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.76
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid?
The IUPAC name of 2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid (CID 67098253) is 2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid.
What is the SMILES notation for 2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid?
The canonical SMILES for 2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid is O=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(OCCN(C[C@H](O)c3ccccc3)C(=O)O)cc2)cc1OC1CCCCC1.
What is the InChIKey of 2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid?
The InChIKey is YYTWONSHWOWAFP-PMERELPUSA-N. The full InChI is InChI=1S/C33H40N2O9S/c36-19-7-21-45(41,42)34-32(38)29-17-14-26(22-31(29)44-28-10-5-2-6-11-28)24-12-15-27(16-13-24)43-20-18-35(33(39)40)23-30(37)25-8-3-1-4-9-25/h1,3-4,8-9,12-17,22,28,30,36-37H,2,5-7,10-11,18-21,23H2,(H,34,38)(H,39,40)/t30-/m0/s1.
What are the key properties of 2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid?
2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid has a molecular weight of 640.76 g/mol, XLogP of 4.60, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid is sourced from PubChem (CID 67098253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).