N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride

C33H42Cl2N4O3 — CID 69121773

About N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride

N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 69121773) has the molecular formula C33H42Cl2N4O3 and a molecular weight of 613.63 g/mol. Its IUPAC name is N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 69121773
• Molecular Formula: C33H42Cl2N4O3
• Molecular Weight: 613.63 g/mol
• Exact Mass: 612.26
• IUPAC Name: N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CC(C)(C)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCNCc1ccc(Cl)cc1.Cl
• InChI: InChI=1S/C33H41ClN4O3.ClH/c1-33(2,3)32(41)38-19-6-10-29(38)31(40)37-28(21-24-11-14-25-8-4-5-9-26(25)20-24)30(39)36-18-7-17-35-22-23-12-15-27(34)16-13-23;/h4-5,8-9,11-16,20,28-29,35H,6-7,10,17-19,21-22H2,1-3H3,(H,36,39)(H,37,40);1H/t28-,29?;/m1./s1
• InChIKey: JRDYJZMDYNEPBX-YJFCFDRXSA-N
• XLogP: 5.28
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride (CID 69121773) is N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride is CC(C)(C)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCNCc1ccc(Cl)cc1.Cl.

What is the InChIKey of N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is JRDYJZMDYNEPBX-YJFCFDRXSA-N. The full InChI is InChI=1S/C33H41ClN4O3.ClH/c1-33(2,3)32(41)38-19-6-10-29(38)31(40)37-28(21-24-11-14-25-8-4-5-9-26(25)20-24)30(39)36-18-7-17-35-22-23-12-15-27(34)16-13-23;/h4-5,8-9,11-16,20,28-29,35H,6-7,10,17-19,21-22H2,1-3H3,(H,36,39)(H,37,40);1H/t28-,29?;/m1./s1.

What are the key properties of N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?

N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 613.63 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[3-[(4-chlorophenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 69121773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).