N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide

C28H38N4O4 — CID 58590731

About N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide

N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide (PubChem CID 58590731) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 58590731
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCN
• InChI: InChI=1S/C28H38N4O4/c1-4-28(2,3)24(33)27(36)32-16-7-11-23(32)26(35)31-22(25(34)30-15-8-14-29)18-19-12-13-20-9-5-6-10-21(20)17-19/h5-6,9-10,12-13,17,22-23H,4,7-8,11,14-16,18,29H2,1-3H3,(H,30,34)(H,31,35)/t22-,23?/m1/s1
• InChIKey: XKPHNCYPWXZRLS-WTQRLHSKSA-N
• XLogP: 2.33
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide (CID 58590731) is N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide is CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCN.

What is the InChIKey of N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide?

The InChIKey is XKPHNCYPWXZRLS-WTQRLHSKSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-4-28(2,3)24(33)27(36)32-16-7-11-23(32)26(35)31-22(25(34)30-15-8-14-29)18-19-12-13-20-9-5-6-10-21(20)17-19/h5-6,9-10,12-13,17,22-23H,4,7-8,11,14-16,18,29H2,1-3H3,(H,30,34)(H,31,35)/t22-,23?/m1/s1.

What are the key properties of N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide?

N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 2.33, 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-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58590731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).