(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid

C40H43ClF3N3O7 — CID 90916843

IUPAC(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C[C@H]4CN(C(=O)C[C@@H](O)CC(=O)O)C[C@@](C(=O)N(Cc5cccc(C(F)(F)F)c5)C5CC5)(C3)N4)cc2)cc1C
InChIInChI=1S/C40H43ClF3N3O7/c1-24-14-34(41)35(15-25(24)2)54-13-12-53-33-10-6-27(7-11-33)28-17-30-22-46(36(49)18-32(48)19-37(50)51)23-39(20-28,45-30)38(52)47(31-8-9-31)21-26-4-3-5-29(16-26)40(42,43)44/h3-7,10-11,14-17,30-32,45,48H,8-9,12-13,18-23H2,1-2H3,(H,50,51)/t30-,32+,39+/m0/s1
InChIKeyTTYNBYOZHVMHRR-UZRTWQNISA-N
MW770.25 g/mol
LogP6.18
Rot. Bonds14

About (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid

(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid (PubChem CID 90916843) has the molecular formula C40H43ClF3N3O7 and a molecular weight of 770.25 g/mol. Its IUPAC name is (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
PubChem CID90916843
Molecular FormulaC40H43ClF3N3O7
Molecular Weight770.25 g/mol
Exact Mass769.27
IUPAC Name(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C[C@H]4CN(C(=O)C[C@@H](O)CC(=O)O)C[C@@](C(=O)N(Cc5cccc(C(F)(F)F)c5)C5CC5)(C3)N4)cc2)cc1C
InChIInChI=1S/C40H43ClF3N3O7/c1-24-14-34(41)35(15-25(24)2)54-13-12-53-33-10-6-27(7-11-33)28-17-30-22-46(36(49)18-32(48)19-37(50)51)23-39(20-28,45-30)38(52)47(31-8-9-31)21-26-4-3-5-29(16-26)40(42,43)44/h3-7,10-11,14-17,30-32,45,48H,8-9,12-13,18-23H2,1-2H3,(H,50,51)/t30-,32+,39+/m0/s1
InChIKeyTTYNBYOZHVMHRR-UZRTWQNISA-N
XLogP6.18
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.25
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The IUPAC name of (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid (CID 90916843) is (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The canonical SMILES for (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid is Cc1cc(Cl)c(OCCOc2ccc(C3=C[C@H]4CN(C(=O)C[C@@H](O)CC(=O)O)C[C@@](C(=O)N(Cc5cccc(C(F)(F)F)c5)C5CC5)(C3)N4)cc2)cc1C.
What is the InChIKey of (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The InChIKey is TTYNBYOZHVMHRR-UZRTWQNISA-N. The full InChI is InChI=1S/C40H43ClF3N3O7/c1-24-14-34(41)35(15-25(24)2)54-13-12-53-33-10-6-27(7-11-33)28-17-30-22-46(36(49)18-32(48)19-37(50)51)23-39(20-28,45-30)38(52)47(31-8-9-31)21-26-4-3-5-29(16-26)40(42,43)44/h3-7,10-11,14-17,30-32,45,48H,8-9,12-13,18-23H2,1-2H3,(H,50,51)/t30-,32+,39+/m0/s1.
What are the key properties of (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid has a molecular weight of 770.25 g/mol, XLogP of 6.18, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-1-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 90916843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).