(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C30H38F3N3O5 — CID 10483282

IUPAC(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O5/c1-18-13-22(30(31,32)33)15-23(14-18)35-28(41)36(24-11-9-21(10-12-24)29(2,3)4)17-19-5-7-20(8-6-19)26(38)34-16-25(37)27(39)40/h5-8,13-15,21,24-25,37H,9-12,16-17H2,1-4H3,(H,34,38)(H,35,41)(H,39,40)/t21?,24?,25-/m1/s1
InChIKeyOLGWNKHCHXVJMX-ZZVXHFGESA-N
MW577.64 g/mol
LogP5.83
Rot. Bonds8

About (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10483282) has the molecular formula C30H38F3N3O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10483282
Molecular FormulaC30H38F3N3O5
Molecular Weight577.64 g/mol
Exact Mass577.28
IUPAC Name(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O5/c1-18-13-22(30(31,32)33)15-23(14-18)35-28(41)36(24-11-9-21(10-12-24)29(2,3)4)17-19-5-7-20(8-6-19)26(38)34-16-25(37)27(39)40/h5-8,13-15,21,24-25,37H,9-12,16-17H2,1-4H3,(H,34,38)(H,35,41)(H,39,40)/t21?,24?,25-/m1/s1
InChIKeyOLGWNKHCHXVJMX-ZZVXHFGESA-N
XLogP5.83
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-phenyl-ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 9914410
(R)-3-{4-[3-(3-tert-Butylphenyl)-1-(4-cyclohexylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10144633
(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10167904
(R)-3-{4-[3-(3-Bromo-5-trifluoromethylphenyl)-1-(4-cyclohex-1-enylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10211765
(R)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-(3-fluoro-5-trifluoromethylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10282162
(R)-3-{4-[3-(4-Cyano-3-trifluoromethylphenyl)-1-(4-cyclohexylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10282370
(R)-trans-3-{4-[1-(4-tert-Butylcyclohexyl)-3-(3,5-dimethylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10369510
(S)-trans-3-{4-[3-(3,5-Bis(trifluoromethyl)phenyl)-1-(4-tert-butylcyclohexyl)ureidomethyl]-benzoylamino}-2-hydroxypropionic acid
CID 11764614
(R)-trans-3-{4-[3-(3,5-Bis(trifluoromethyl)phenyl)-1-(4-tert-butylcyclohexyl)ureidomethyl]-benzoylamino}-2-hydroxypropionic acid
CID 11764615
3-(4-((1-(4-Tert-butylcyclohexyl)-3-(4-isopropylphenyl)ureido)methyl)benzamido)propanoic acid
CID 16100299
trans-3-{4-[3-(3,5-Bistrifluoromethylphenyl)-1-(4-tert-butylcyclohexyl)ureidomethyl]benzoylamino}propionic acid
CID 16100300
3-(1-(3-(3,5-bis(trifluoromethyl)phenyl)-1-((1r,4r)-4-tert-butylcyclohexyl)ureido)-2,3-dihydro-1H-indene-5-carboxamido)propanoic acid
CID 11949739

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10483282) is (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is Cc1cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is OLGWNKHCHXVJMX-ZZVXHFGESA-N. The full InChI is InChI=1S/C30H38F3N3O5/c1-18-13-22(30(31,32)33)15-23(14-18)35-28(41)36(24-11-9-21(10-12-24)29(2,3)4)17-19-5-7-20(8-6-19)26(38)34-16-25(37)27(39)40/h5-8,13-15,21,24-25,37H,9-12,16-17H2,1-4H3,(H,34,38)(H,35,41)(H,39,40)/t21?,24?,25-/m1/s1.
What are the key properties of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 577.64 g/mol, XLogP of 5.83, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10483282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).