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

C41H48ClN3O8 — CID 69303355

IUPAC5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
SMILESCOc1cc(CN(C(=O)C2=C(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)C[C@@H]3CN(C(=O)CCCC(=O)O)C[C@H]2N3)C2CC2)cc(OC)c1
InChIInChI=1S/C41H48ClN3O8/c1-25-16-35(42)37(17-26(25)2)53-15-14-52-31-12-8-28(9-13-31)34-20-29-23-44(38(46)6-5-7-39(47)48)24-36(43-29)40(34)41(49)45(30-10-11-30)22-27-18-32(50-3)21-33(19-27)51-4/h8-9,12-13,16-19,21,29-30,36,43H,5-7,10-11,14-15,20,22-24H2,1-4H3,(H,47,48)/t29-,36-/m1/s1
InChIKeyHMVBQECBPVFQSC-JQMWFGOGSA-N
MW746.30 g/mol
LogP6.20
Rot. Bonds16

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

5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid (PubChem CID 69303355) has the molecular formula C41H48ClN3O8 and a molecular weight of 746.30 g/mol. Its IUPAC name is 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
PubChem CID69303355
Molecular FormulaC41H48ClN3O8
Molecular Weight746.30 g/mol
Exact Mass745.31
IUPAC Name5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
SMILESCOc1cc(CN(C(=O)C2=C(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)C[C@@H]3CN(C(=O)CCCC(=O)O)C[C@H]2N3)C2CC2)cc(OC)c1
InChIInChI=1S/C41H48ClN3O8/c1-25-16-35(42)37(17-26(25)2)53-15-14-52-31-12-8-28(9-13-31)34-20-29-23-44(38(46)6-5-7-39(47)48)24-36(43-29)40(34)41(49)45(30-10-11-30)22-27-18-32(50-3)21-33(19-27)51-4/h8-9,12-13,16-19,21,29-30,36,43H,5-7,10-11,14-15,20,22-24H2,1-4H3,(H,47,48)/t29-,36-/m1/s1
InChIKeyHMVBQECBPVFQSC-JQMWFGOGSA-N
XLogP6.20
TPSA126.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.30
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid (CID 69303355) is 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid is COc1cc(CN(C(=O)C2=C(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)C[C@@H]3CN(C(=O)CCCC(=O)O)C[C@H]2N3)C2CC2)cc(OC)c1.
What is the InChIKey of 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?
The InChIKey is HMVBQECBPVFQSC-JQMWFGOGSA-N. The full InChI is InChI=1S/C41H48ClN3O8/c1-25-16-35(42)37(17-26(25)2)53-15-14-52-31-12-8-28(9-13-31)34-20-29-23-44(38(46)6-5-7-39(47)48)24-36(43-29)40(34)41(49)45(30-10-11-30)22-27-18-32(50-3)21-33(19-27)51-4/h8-9,12-13,16-19,21,29-30,36,43H,5-7,10-11,14-15,20,22-24H2,1-4H3,(H,47,48)/t29-,36-/m1/s1.
What are the key properties of 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?
5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid has a molecular weight of 746.30 g/mol, XLogP of 6.20, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 69303355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).