(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C31H32F3N3O5S — CID 10167904

IUPAC(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H32F3N3O5S/c32-31(33,34)43-26-16-12-24(13-17-26)36-30(42)37(25-14-10-22(11-15-25)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)28(39)35-18-27(38)29(40)41/h6-17,21,27,38H,1-5,18-19H2,(H,35,39)(H,36,42)(H,40,41)/t27-/m1/s1
InChIKeyREIGIHUHXDNPSA-HHHXNRCGSA-N
MW615.67 g/mol
LogP6.76
Rot. Bonds10

About (2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10167904) has the molecular formula C31H32F3N3O5S and a molecular weight of 615.67 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10167904
Molecular FormulaC31H32F3N3O5S
Molecular Weight615.67 g/mol
Exact Mass615.20
IUPAC Name(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H32F3N3O5S/c32-31(33,34)43-26-16-12-24(13-17-26)36-30(42)37(25-14-10-22(11-15-25)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)28(39)35-18-27(38)29(40)41/h6-17,21,27,38H,1-5,18-19H2,(H,35,39)(H,36,42)(H,40,41)/t27-/m1/s1
InChIKeyREIGIHUHXDNPSA-HHHXNRCGSA-N
XLogP6.76
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10167904) is (2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is REIGIHUHXDNPSA-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H32F3N3O5S/c32-31(33,34)43-26-16-12-24(13-17-26)36-30(42)37(25-14-10-22(11-15-25)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)28(39)35-18-27(38)29(40)41/h6-17,21,27,38H,1-5,18-19H2,(H,35,39)(H,36,42)(H,40,41)/t27-/m1/s1.
What are the key properties of (2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 615.67 g/mol, XLogP of 6.76, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10167904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).