N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide

C26H36N4O3 — CID 58590754

About N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide

N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 58590754) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 58590754
• Molecular Formula: C26H36N4O3
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.28
• IUPAC Name: N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
• SMILES: CN(CCN)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCCN1C(=O)C(C)(C)C
• InChI: InChI=1S/C26H36N4O3/c1-26(2,3)25(33)30-14-7-10-22(30)23(31)28-21(24(32)29(4)15-13-27)17-18-11-12-19-8-5-6-9-20(19)16-18/h5-6,8-9,11-12,16,21-22H,7,10,13-15,17,27H2,1-4H3,(H,28,31)/t21-,22?/m1/s1
• InChIKey: YMGHKMYMNVXXAL-ZMFCMNQTSA-N
• XLogP: 2.32
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide (CID 58590754) is N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide is CN(CCN)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCCN1C(=O)C(C)(C)C.

What is the InChIKey of N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is YMGHKMYMNVXXAL-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-26(2,3)25(33)30-14-7-10-22(30)23(31)28-21(24(32)29(4)15-13-27)17-18-11-12-19-8-5-6-9-20(19)16-18/h5-6,8-9,11-12,16,21-22H,7,10,13-15,17,27H2,1-4H3,(H,28,31)/t21-,22?/m1/s1.

What are the key properties of N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?

N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[2-aminoethyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58590754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).