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

C42H48ClF2N3O6 — CID 91531709

IUPAC5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4cccc(F)c4F)C4CC4)[C@H]4CN(C(=O)CCC(C)(C)C(=O)O)C[C@@H](C3)N4)cc2)cc1C
InChIInChI=1S/C42H48ClF2N3O6/c1-25-20-33(43)36(21-26(25)2)54-19-18-53-31-12-8-27(9-13-31)32-22-29-23-47(37(49)14-16-42(3,4)41(51)52)24-35(46-29)38(32)40(50)48(30-10-11-30)17-15-28-6-5-7-34(44)39(28)45/h5-9,12-13,20-21,29-30,35,46H,10-11,14-19,22-24H2,1-4H3,(H,51,52)/t29-,35-/m1/s1
InChIKeyIKRAUJWNIUGMPE-BVGRYSDNSA-N
MW764.31 g/mol
LogP7.14
Rot. Bonds15

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

5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 91531709) has the molecular formula C42H48ClF2N3O6 and a molecular weight of 764.31 g/mol. Its IUPAC name is 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid
PubChem CID91531709
Molecular FormulaC42H48ClF2N3O6
Molecular Weight764.31 g/mol
Exact Mass763.32
IUPAC Name5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4cccc(F)c4F)C4CC4)[C@H]4CN(C(=O)CCC(C)(C)C(=O)O)C[C@@H](C3)N4)cc2)cc1C
InChIInChI=1S/C42H48ClF2N3O6/c1-25-20-33(43)36(21-26(25)2)54-19-18-53-31-12-8-27(9-13-31)32-22-29-23-47(37(49)14-16-42(3,4)41(51)52)24-35(46-29)38(32)40(50)48(30-10-11-30)17-15-28-6-5-7-34(44)39(28)45/h5-9,12-13,20-21,29-30,35,46H,10-11,14-19,22-24H2,1-4H3,(H,51,52)/t29-,35-/m1/s1
InChIKeyIKRAUJWNIUGMPE-BVGRYSDNSA-N
XLogP7.14
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.31
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 91372104
(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 91265586
5-[7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
CID 69303000
(5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 87991043
(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 90808540
(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
(3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid
CID 91108233
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
(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 90837692
(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
CID 90710509
(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 91484475
(1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 10259542

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid (CID 91531709) is 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4cccc(F)c4F)C4CC4)[C@H]4CN(C(=O)CCC(C)(C)C(=O)O)C[C@@H](C3)N4)cc2)cc1C.
What is the InChIKey of 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid?
The InChIKey is IKRAUJWNIUGMPE-BVGRYSDNSA-N. The full InChI is InChI=1S/C42H48ClF2N3O6/c1-25-20-33(43)36(21-26(25)2)54-19-18-53-31-12-8-27(9-13-31)32-22-29-23-47(37(49)14-16-42(3,4)41(51)52)24-35(46-29)38(32)40(50)48(30-10-11-30)17-15-28-6-5-7-34(44)39(28)45/h5-9,12-13,20-21,29-30,35,46H,10-11,14-19,22-24H2,1-4H3,(H,51,52)/t29-,35-/m1/s1.
What are the key properties of 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid?
5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 764.31 g/mol, XLogP of 7.14, 15 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 91531709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).