3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid

C29H35Cl2N3O5 — CID 123321575

IUPAC3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid
SMILESCn1cc(O)n(CCOc2ccc(CN(CC3CCCCC3)C(CC(=O)O)c3ccc(Cl)cc3)cc2Cl)c1=O
InChIInChI=1S/C29H35Cl2N3O5/c1-32-19-27(35)34(29(32)38)13-14-39-26-12-7-21(15-24(26)31)18-33(17-20-5-3-2-4-6-20)25(16-28(36)37)22-8-10-23(30)11-9-22/h7-12,15,19-20,25,35H,2-6,13-14,16-18H2,1H3,(H,36,37)
InChIKeyBRXQFWOUZJDUMM-UHFFFAOYSA-N
MW576.52 g/mol
LogP5.88
Rot. Bonds12

About 3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid

3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid (PubChem CID 123321575) has the molecular formula C29H35Cl2N3O5 and a molecular weight of 576.52 g/mol. Its IUPAC name is 3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid
PubChem CID123321575
Molecular FormulaC29H35Cl2N3O5
Molecular Weight576.52 g/mol
Exact Mass575.20
IUPAC Name3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid
SMILESCn1cc(O)n(CCOc2ccc(CN(CC3CCCCC3)C(CC(=O)O)c3ccc(Cl)cc3)cc2Cl)c1=O
InChIInChI=1S/C29H35Cl2N3O5/c1-32-19-27(35)34(29(32)38)13-14-39-26-12-7-21(15-24(26)31)18-33(17-20-5-3-2-4-6-20)25(16-28(36)37)22-8-10-23(30)11-9-22/h7-12,15,19-20,25,35H,2-6,13-14,16-18H2,1H3,(H,36,37)
InChIKeyBRXQFWOUZJDUMM-UHFFFAOYSA-N
XLogP5.88
TPSA96.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid (CID 123321575) is 3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid is Cn1cc(O)n(CCOc2ccc(CN(CC3CCCCC3)C(CC(=O)O)c3ccc(Cl)cc3)cc2Cl)c1=O.
What is the InChIKey of 3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is BRXQFWOUZJDUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N3O5/c1-32-19-27(35)34(29(32)38)13-14-39-26-12-7-21(15-24(26)31)18-33(17-20-5-3-2-4-6-20)25(16-28(36)37)22-8-10-23(30)11-9-22/h7-12,15,19-20,25,35H,2-6,13-14,16-18H2,1H3,(H,36,37).
What are the key properties of 3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid?
3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 576.52 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 123321575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).