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

C40H46ClN3O6 — CID 69303000

IUPAC5-[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
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccccc4C)C4CC4)C4CN(C(=O)CCCC(=O)O)CC(C3)N4)cc2)cc1C
InChIInChI=1S/C40H46ClN3O6/c1-25-7-4-5-8-29(25)22-44(31-13-14-31)40(48)39-33(21-30-23-43(24-35(39)42-30)37(45)9-6-10-38(46)47)28-11-15-32(16-12-28)49-17-18-50-36-20-27(3)26(2)19-34(36)41/h4-5,7-8,11-12,15-16,19-20,30-31,35,42H,6,9-10,13-14,17-18,21-24H2,1-3H3,(H,46,47)
InChIKeyBGUHDVHPNJRPFL-UHFFFAOYSA-N
MW700.28 g/mol
LogP6.50
Rot. Bonds14

About 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

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 (PubChem CID 69303000) has the molecular formula C40H46ClN3O6 and a molecular weight of 700.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID69303000
Molecular FormulaC40H46ClN3O6
Molecular Weight700.28 g/mol
Exact Mass699.31
IUPAC Name5-[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
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccccc4C)C4CC4)C4CN(C(=O)CCCC(=O)O)CC(C3)N4)cc2)cc1C
InChIInChI=1S/C40H46ClN3O6/c1-25-7-4-5-8-29(25)22-44(31-13-14-31)40(48)39-33(21-30-23-43(24-35(39)42-30)37(45)9-6-10-38(46)47)28-11-15-32(16-12-28)49-17-18-50-36-20-27(3)26(2)19-34(36)41/h4-5,7-8,11-12,15-16,19-20,30-31,35,42H,6,9-10,13-14,17-18,21-24H2,1-3H3,(H,46,47)
InChIKeyBGUHDVHPNJRPFL-UHFFFAOYSA-N
XLogP6.50
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.28
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccccc4C)C4CC4)C4CN(C(=O)CCCC(=O)O)CC(C3)N4)cc2)cc1C.
What is the InChIKey of 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?
The InChIKey is BGUHDVHPNJRPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClN3O6/c1-25-7-4-5-8-29(25)22-44(31-13-14-31)40(48)39-33(21-30-23-43(24-35(39)42-30)37(45)9-6-10-38(46)47)28-11-15-32(16-12-28)49-17-18-50-36-20-27(3)26(2)19-34(36)41/h4-5,7-8,11-12,15-16,19-20,30-31,35,42H,6,9-10,13-14,17-18,21-24H2,1-3H3,(H,46,47).
What are the key properties of 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?
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 has a molecular weight of 700.28 g/mol, XLogP of 6.50, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69303000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).