(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide

C32H36ClN3O5 — CID 57394277

About (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide

(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide (PubChem CID 57394277) has the molecular formula C32H36ClN3O5 and a molecular weight of 578.11 g/mol. Its IUPAC name is (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide
• PubChem CID: 57394277
• Molecular Formula: C32H36ClN3O5
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.23
• IUPAC Name: (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide
• SMILES: COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2cccc(Cl)c2)C2CC2)cc1
• InChI: InChI=1S/C32H36ClN3O5/c1-39-30-9-3-2-7-24(30)22-40-16-5-17-41-28-14-12-27(13-15-28)36-29(19-34-20-31(36)37)32(38)35(26-10-11-26)21-23-6-4-8-25(33)18-23/h2-4,6-9,12-15,18,26,29,34H,5,10-11,16-17,19-22H2,1H3/t29-/m1/s1
• InChIKey: GVMJKMTWOIAJKV-GDLZYMKVSA-N
• XLogP: 4.83
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
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 (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide?

The IUPAC name of (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide (CID 57394277) is (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide?

The canonical SMILES for (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide is COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2cccc(Cl)c2)C2CC2)cc1.

What is the InChIKey of (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide?

The InChIKey is GVMJKMTWOIAJKV-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H36ClN3O5/c1-39-30-9-3-2-7-24(30)22-40-16-5-17-41-28-14-12-27(13-15-28)36-29(19-34-20-31(36)37)32(38)35(26-10-11-26)21-23-6-4-8-25(33)18-23/h2-4,6-9,12-15,18,26,29,34H,5,10-11,16-17,19-22H2,1H3/t29-/m1/s1.

What are the key properties of (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide?

(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide has a molecular weight of 578.11 g/mol, XLogP of 4.83, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57394277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).