(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane

C33H38F3N3O6 — CID 158814604

IUPAC(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane
SMILESC.COc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H34F3N3O6.CH4/c1-44-27-16-24(32(33,34)35)15-25(17-27)37-31(43)38(26-13-11-22(12-14-26)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)29(40)36-18-28(39)30(41)42;/h7-17,21,28,39H,2-6,18-19H2,1H3,(H,36,40)(H,37,43)(H,41,42);1H4/t28-;/m1./s1
InChIKeyIVCMJFWIVFCPKM-LNLSOMNWSA-N
MW629.68 g/mol
LogP6.81
Rot. Bonds10

About (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane

(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane (PubChem CID 158814604) has the molecular formula C33H38F3N3O6 and a molecular weight of 629.68 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane.

Molecular Properties

Compound Name(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane
PubChem CID158814604
Molecular FormulaC33H38F3N3O6
Molecular Weight629.68 g/mol
Exact Mass629.27
IUPAC Name(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane
SMILESC.COc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H34F3N3O6.CH4/c1-44-27-16-24(32(33,34)35)15-25(17-27)37-31(43)38(26-13-11-22(12-14-26)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)29(40)36-18-28(39)30(41)42;/h7-17,21,28,39H,2-6,18-19H2,1H3,(H,36,40)(H,37,43)(H,41,42);1H4/t28-;/m1./s1
InChIKeyIVCMJFWIVFCPKM-LNLSOMNWSA-N
XLogP6.81
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane with MolForge

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Related Compounds

(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162541288
(2R)-3-[[4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10372218
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10121065
(2R)-3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67765625
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062563
(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059
(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144347
methyl 4-[[2-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoate
CID 67483179
(2R)-3-[[4-[[4-cyclohexyl-N-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062630
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584839
(2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062534
3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311157

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane?
The IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane (CID 158814604) is (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane.
What is the SMILES notation for (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane?
The canonical SMILES for (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane is C.COc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane?
The InChIKey is IVCMJFWIVFCPKM-LNLSOMNWSA-N. The full InChI is InChI=1S/C32H34F3N3O6.CH4/c1-44-27-16-24(32(33,34)35)15-25(17-27)37-31(43)38(26-13-11-22(12-14-26)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)29(40)36-18-28(39)30(41)42;/h7-17,21,28,39H,2-6,18-19H2,1H3,(H,36,40)(H,37,43)(H,41,42);1H4/t28-;/m1./s1.
What are the key properties of (2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane?
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane has a molecular weight of 629.68 g/mol, XLogP of 6.81, 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-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane is sourced from PubChem (CID 158814604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).