2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

C31H36FN3O5 — CID 71198470

IUPAC2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H]2C[C@H](CC(=O)O)OC(C)(C)O2)c1C1CC1)c1ccccc1
InChIInChI=1S/C31H36FN3O5/c1-19(20-7-5-4-6-8-20)33-30(38)27-28(21-9-10-21)35(29(34-27)22-11-13-23(32)14-12-22)16-15-24-17-25(18-26(36)37)40-31(2,3)39-24/h4-8,11-14,19,21,24-25H,9-10,15-18H2,1-3H3,(H,33,38)(H,36,37)/t19-,24-,25-/m1/s1
InChIKeyZFDRKGXZJQSJQH-UKDVSSAZSA-N
MW549.64 g/mol
LogP5.83
Rot. Bonds10

About 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 71198470) has the molecular formula C31H36FN3O5 and a molecular weight of 549.64 g/mol. Its IUPAC name is 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID71198470
Molecular FormulaC31H36FN3O5
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC Name2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H]2C[C@H](CC(=O)O)OC(C)(C)O2)c1C1CC1)c1ccccc1
InChIInChI=1S/C31H36FN3O5/c1-19(20-7-5-4-6-8-20)33-30(38)27-28(21-9-10-21)35(29(34-27)22-11-13-23(32)14-12-22)16-15-24-17-25(18-26(36)37)40-31(2,3)39-24/h4-8,11-14,19,21,24-25H,9-10,15-18H2,1-3H3,(H,33,38)(H,36,37)/t19-,24-,25-/m1/s1
InChIKeyZFDRKGXZJQSJQH-UKDVSSAZSA-N
XLogP5.83
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic 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

tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71191241
2-[6-[2-[4-butoxycarbonyl-5-cyclopropyl-2-(4-fluorophenyl)imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 71198607
2-[(4R,6R)-6-[2-[4-(aminomethyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 142776569
(2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate
CID 58773099
tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58773072
5-cyclopropyl-2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-1-[2-(6-oxooxan-2-yl)ethyl]imidazole-4-carboxamide
CID 143131309
propan-2-yl 2-[(6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71029853
tert-butyl 2-[(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 122463320
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 58773230
2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 67778120
ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate
CID 66842325
(3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 91932242

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 71198470) is 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is C[C@@H](NC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H]2C[C@H](CC(=O)O)OC(C)(C)O2)c1C1CC1)c1ccccc1.
What is the InChIKey of 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is ZFDRKGXZJQSJQH-UKDVSSAZSA-N. The full InChI is InChI=1S/C31H36FN3O5/c1-19(20-7-5-4-6-8-20)33-30(38)27-28(21-9-10-21)35(29(34-27)22-11-13-23(32)14-12-22)16-15-24-17-25(18-26(36)37)40-31(2,3)39-24/h4-8,11-14,19,21,24-25H,9-10,15-18H2,1-3H3,(H,33,38)(H,36,37)/t19-,24-,25-/m1/s1.
What are the key properties of 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 549.64 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 71198470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).