N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride

C27H39ClN4O4 — CID 69121369

About N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride

N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 69121369) has the molecular formula C27H39ClN4O4 and a molecular weight of 519.09 g/mol. Its IUPAC name is N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 69121369
• Molecular Formula: C27H39ClN4O4
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.27
• IUPAC Name: N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CCOC(C)(C)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCN.Cl
• InChI: InChI=1S/C27H38N4O4.ClH/c1-4-35-27(2,3)26(34)31-16-7-11-23(31)25(33)30-22(24(32)29-15-8-14-28)18-19-12-13-20-9-5-6-10-21(20)17-19;/h5-6,9-10,12-13,17,22-23H,4,7-8,11,14-16,18,28H2,1-3H3,(H,29,32)(H,30,33);1H/t22-,23?;/m1./s1
• InChIKey: ZGNZWHWCXVGUQB-GCUSPBPKSA-N
• XLogP: 2.56
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride (CID 69121369) is N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride is CCOC(C)(C)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCN.Cl.

What is the InChIKey of N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is ZGNZWHWCXVGUQB-GCUSPBPKSA-N. The full InChI is InChI=1S/C27H38N4O4.ClH/c1-4-35-27(2,3)26(34)31-16-7-11-23(31)25(33)30-22(24(32)29-15-8-14-28)18-19-12-13-20-9-5-6-10-21(20)17-19;/h5-6,9-10,12-13,17,22-23H,4,7-8,11,14-16,18,28H2,1-3H3,(H,29,32)(H,30,33);1H/t22-,23?;/m1./s1.

What are the key properties of N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?

N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 519.09 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 69121369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).