5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid

C41H49N3O5 — CID 69302285

About 5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid

5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid (PubChem CID 69302285) has the molecular formula C41H49N3O5 and a molecular weight of 663.86 g/mol. Its IUPAC name is 5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
• PubChem CID: 69302285
• Molecular Formula: C41H49N3O5
• Molecular Weight: 663.86 g/mol
• Exact Mass: 663.37
• IUPAC Name: 5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
• SMILES: Cc1cc(C)c(C)c(OCCc2ccc(C3=C(C(=O)N(Cc4ccccc4C)C4CC4)C4CN(C(=O)CCCC(=O)O)CC(C3)N4)cc2)c1
• InChI: InChI=1S/C41H49N3O5/c1-26-20-28(3)29(4)37(21-26)49-19-18-30-12-14-31(15-13-30)35-22-33-24-43(38(45)10-7-11-39(46)47)25-36(42-33)40(35)41(48)44(34-16-17-34)23-32-9-6-5-8-27(32)2/h5-6,8-9,12-15,20-21,33-34,36,42H,7,10-11,16-19,22-25H2,1-4H3,(H,46,47)
• InChIKey: DBOWCZOBVLCLIU-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.86
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid (CID 69302285) is 5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid is Cc1cc(C)c(C)c(OCCc2ccc(C3=C(C(=O)N(Cc4ccccc4C)C4CC4)C4CN(C(=O)CCCC(=O)O)CC(C3)N4)cc2)c1.

What is the InChIKey of 5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?

The InChIKey is DBOWCZOBVLCLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O5/c1-26-20-28(3)29(4)37(21-26)49-19-18-30-12-14-31(15-13-30)35-22-33-24-43(38(45)10-7-11-39(46)47)25-36(42-33)40(35)41(48)44(34-16-17-34)23-32-9-6-5-8-27(32)2/h5-6,8-9,12-15,20-21,33-34,36,42H,7,10-11,16-19,22-25H2,1-4H3,(H,46,47).

What are the key properties of 5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?

5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid has a molecular weight of 663.86 g/mol, XLogP of 6.31, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 69302285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).