(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

C39H44Cl2N4O5 — CID 90808540

About (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

(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 (PubChem CID 90808540) has the molecular formula C39H44Cl2N4O5 and a molecular weight of 719.71 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 90808540
• Molecular Formula: C39H44Cl2N4O5
• Molecular Weight: 719.71 g/mol
• Exact Mass: 718.27
• IUPAC Name: (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
• SMILES: Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccccc4Cl)C4CC4)[C@H]4CN(C(=O)CCCC(N)=O)C[C@@H](C3)N4)cc2)cc1C
• InChI: InChI=1S/C39H44Cl2N4O5/c1-24-18-33(41)35(19-25(24)2)50-17-16-49-30-14-10-26(11-15-30)31-20-28-22-44(37(47)9-5-8-36(42)46)23-34(43-28)38(31)39(48)45(29-12-13-29)21-27-6-3-4-7-32(27)40/h3-4,6-7,10-11,14-15,18-19,28-29,34,43H,5,8-9,12-13,16-17,20-23H2,1-2H3,(H2,42,46)/t28-,34-/m1/s1
• InChIKey: GZZUXNWWWYNWSC-XQJOSWFISA-N
• XLogP: 6.24
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.71
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccccc4Cl)C4CC4)[C@H]4CN(C(=O)CCCC(N)=O)C[C@@H](C3)N4)cc2)cc1C.

What is the InChIKey of (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?

The InChIKey is GZZUXNWWWYNWSC-XQJOSWFISA-N. The full InChI is InChI=1S/C39H44Cl2N4O5/c1-24-18-33(41)35(19-25(24)2)50-17-16-49-30-14-10-26(11-15-30)31-20-28-22-44(37(47)9-5-8-36(42)46)23-34(43-28)38(31)39(48)45(29-12-13-29)21-27-6-3-4-7-32(27)40/h3-4,6-7,10-11,14-15,18-19,28-29,34,43H,5,8-9,12-13,16-17,20-23H2,1-2H3,(H2,42,46)/t28-,34-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 719.71 g/mol, XLogP of 6.24, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 90808540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).