N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide

C36H50N4O4 — CID 21021403

About N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide

N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 21021403) has the molecular formula C36H50N4O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 21021403
• Molecular Formula: C36H50N4O4
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.38
• IUPAC Name: N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)CC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCCCNCc1ccco1
• InChI: InChI=1S/C36H50N4O4/c1-25(2)20-30(21-26(3)4)36(43)40-18-7-13-33(40)35(42)39-32(23-27-14-15-28-10-5-6-11-29(28)22-27)34(41)38-17-9-16-37-24-31-12-8-19-44-31/h5-6,8,10-12,14-15,19,22,25-26,30,32-33,37H,7,9,13,16-18,20-21,23-24H2,1-4H3,(H,38,41)(H,39,42)
• InChIKey: VPTJXOVAPYRCOV-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 103.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	5.46
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-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide (CID 21021403) is N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide is CC(C)CC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCCCNCc1ccco1.

What is the InChIKey of N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is VPTJXOVAPYRCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O4/c1-25(2)20-30(21-26(3)4)36(43)40-18-7-13-33(40)35(42)39-32(23-27-14-15-28-10-5-6-11-29(28)22-27)34(41)38-17-9-16-37-24-31-12-8-19-44-31/h5-6,8,10-12,14-15,19,22,25-26,30,32-33,37H,7,9,13,16-18,20-21,23-24H2,1-4H3,(H,38,41)(H,39,42).

What are the key properties of N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide?

N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 602.82 g/mol, XLogP of 5.46, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(furan-2-ylmethylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21021403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).