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

C41H48ClN3O9 — CID 91144181

IUPAC(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
SMILESCOc1ccc(OCCN(C(=O)C2=C(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)C[C@@H]3CN(C(=O)C[C@@H](O)CC(=O)O)C[C@H]2N3)C2CC2)cc1
InChIInChI=1S/C41H48ClN3O9/c1-25-18-35(42)37(19-26(25)2)54-17-16-53-32-8-4-27(5-9-32)34-20-28-23-44(38(47)21-30(46)22-39(48)49)24-36(43-28)40(34)41(50)45(29-6-7-29)14-15-52-33-12-10-31(51-3)11-13-33/h4-5,8-13,18-19,28-30,36,43,46H,6-7,14-17,20-24H2,1-3H3,(H,48,49)/t28-,30-,36-/m1/s1
InChIKeyYUXXFJWGKUXHOM-LRPRUGJPSA-N
MW762.30 g/mol
LogP5.05
Rot. Bonds17

About (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]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]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid (PubChem CID 91144181) has the molecular formula C41H48ClN3O9 and a molecular weight of 762.30 g/mol. Its IUPAC name is (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]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]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
PubChem CID91144181
Molecular FormulaC41H48ClN3O9
Molecular Weight762.30 g/mol
Exact Mass761.31
IUPAC Name(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
SMILESCOc1ccc(OCCN(C(=O)C2=C(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)C[C@@H]3CN(C(=O)C[C@@H](O)CC(=O)O)C[C@H]2N3)C2CC2)cc1
InChIInChI=1S/C41H48ClN3O9/c1-25-18-35(42)37(19-26(25)2)54-17-16-53-32-8-4-27(5-9-32)34-20-28-23-44(38(47)21-30(46)22-39(48)49)24-36(43-28)40(34)41(50)45(29-6-7-29)14-15-52-33-12-10-31(51-3)11-13-33/h4-5,8-13,18-19,28-30,36,43,46H,6-7,14-17,20-24H2,1-3H3,(H,48,49)/t28-,30-,36-/m1/s1
InChIKeyYUXXFJWGKUXHOM-LRPRUGJPSA-N
XLogP5.05
TPSA147.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.30
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]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]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]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]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid (CID 91144181) is (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]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]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]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]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid is COc1ccc(OCCN(C(=O)C2=C(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)C[C@@H]3CN(C(=O)C[C@@H](O)CC(=O)O)C[C@H]2N3)C2CC2)cc1.
What is the InChIKey of (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The InChIKey is YUXXFJWGKUXHOM-LRPRUGJPSA-N. The full InChI is InChI=1S/C41H48ClN3O9/c1-25-18-35(42)37(19-26(25)2)54-17-16-53-32-8-4-27(5-9-32)34-20-28-23-44(38(47)21-30(46)22-39(48)49)24-36(43-28)40(34)41(50)45(29-6-7-29)14-15-52-33-12-10-31(51-3)11-13-33/h4-5,8-13,18-19,28-30,36,43,46H,6-7,14-17,20-24H2,1-3H3,(H,48,49)/t28-,30-,36-/m1/s1.
What are the key properties of (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]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]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid has a molecular weight of 762.30 g/mol, XLogP of 5.05, 17 rotatable bonds, 3 hydrogen bond donors, and 9 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]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 91144181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).