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

C38H38F3N3O6 — CID 59062558

IUPAC(2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)NCc2ccccc2-c2ccccc2OC(F)(F)F)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C38H38F3N3O6/c39-38(40,41)50-34-13-7-6-12-32(34)31-11-5-4-10-29(31)22-43-37(49)44(30-20-18-27(19-21-30)26-8-2-1-3-9-26)24-25-14-16-28(17-15-25)35(46)42-23-33(45)36(47)48/h4-7,10-21,26,33,45H,1-3,8-9,22-24H2,(H,42,46)(H,43,49)(H,47,48)/t33-/m1/s1
InChIKeyGTMOAGWIIXGMRI-MGBGTMOVSA-N
MW689.73 g/mol
LogP7.39
Rot. Bonds12

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

(2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59062558) has the molecular formula C38H38F3N3O6 and a molecular weight of 689.73 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID59062558
Molecular FormulaC38H38F3N3O6
Molecular Weight689.73 g/mol
Exact Mass689.27
IUPAC Name(2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)NCc2ccccc2-c2ccccc2OC(F)(F)F)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C38H38F3N3O6/c39-38(40,41)50-34-13-7-6-12-32(34)31-11-5-4-10-29(31)22-43-37(49)44(30-20-18-27(19-21-30)26-8-2-1-3-9-26)24-25-14-16-28(17-15-25)35(46)42-23-33(45)36(47)48/h4-7,10-21,26,33,45H,1-3,8-9,22-24H2,(H,42,46)(H,43,49)(H,47,48)/t33-/m1/s1
InChIKeyGTMOAGWIIXGMRI-MGBGTMOVSA-N
XLogP7.39
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.73
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59062558) is (2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)NCc2ccccc2-c2ccccc2OC(F)(F)F)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is GTMOAGWIIXGMRI-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H38F3N3O6/c39-38(40,41)50-34-13-7-6-12-32(34)31-11-5-4-10-29(31)22-43-37(49)44(30-20-18-27(19-21-30)26-8-2-1-3-9-26)24-25-14-16-28(17-15-25)35(46)42-23-33(45)36(47)48/h4-7,10-21,26,33,45H,1-3,8-9,22-24H2,(H,42,46)(H,43,49)(H,47,48)/t33-/m1/s1.
What are the key properties of (2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[4-cyclohexyl-N-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 689.73 g/mol, XLogP of 7.39, 12 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-[[2-[2-(trifluoromethoxy)phenyl]phenyl]methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59062558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).