(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C32H32F3N3O6 — CID 10145603

IUPAC(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCOc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H32F3N3O6/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/h5,7-17,28,39H,2-4,6,18-19H2,1H3,(H,36,40)(H,37,43)(H,41,42)/t28-/m1/s1
InChIKeyJKDNPQJPEAQBPC-MUUNZHRXSA-N
MW611.62 g/mol
LogP6.09
Rot. Bonds10

About (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10145603) has the molecular formula C32H32F3N3O6 and a molecular weight of 611.62 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10145603
Molecular FormulaC32H32F3N3O6
Molecular Weight611.62 g/mol
Exact Mass611.22
IUPAC Name(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCOc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H32F3N3O6/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/h5,7-17,28,39H,2-4,6,18-19H2,1H3,(H,36,40)(H,37,43)(H,41,42)/t28-/m1/s1
InChIKeyJKDNPQJPEAQBPC-MUUNZHRXSA-N
XLogP6.09
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.62
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

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Related Compounds

(R)-3-{4-[1-(4-Cyclohexylphenyl)-3-(3-methoxy-5-trifluoromethylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionicacid
CID 9916972
(R)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-(2,2,4,4-tetrafluoro-4H-benzo[1,3]dioxin-6-yl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10168348
(R/S)-3-{4-[1-(4-tert-Butylphenyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10210150
3-(4-((1-(4-Cyclohexylphenyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid
CID 16100316
(2R)-3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 58653097
3-{4-[8-tert-Butyl-2-oxo-3-(3-trifluoromethoxy-phenyl)-1,3-diaza-spiro[4.5]dec-1-ylmethyl]-benzoylamino}-propionic acid
CID 10257529
[2-[3-Methoxy-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 44460032
3-[[4-[[[4-(Propan-2-yloxymethyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 9938164
3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 9938257
3-[[4-[[9-Tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10008815
Methyl 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoate
CID 10009015
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10167130

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10145603) is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is COc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is JKDNPQJPEAQBPC-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H32F3N3O6/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/h5,7-17,28,39H,2-4,6,18-19H2,1H3,(H,36,40)(H,37,43)(H,41,42)/t28-/m1/s1.
What are the key properties of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 611.62 g/mol, XLogP of 6.09, 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-(cyclohexen-1-yl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10145603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).