1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C33H42N4O4 — CID 58590763

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

1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 58590763) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58590763
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: 1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCNCc1ccccc1O
• InChI: InChI=1S/C33H42N4O4/c1-33(2,3)32(41)37-19-8-13-28(37)31(40)36-27(21-23-15-16-24-10-4-5-11-25(24)20-23)30(39)35-18-9-17-34-22-26-12-6-7-14-29(26)38/h4-7,10-12,14-16,20,27-28,34,38H,8-9,13,17-19,21-22H2,1-3H3,(H,35,39)(H,36,40)/t27-,28?/m1/s1
• InChIKey: WZQQJJCRWPHYFI-QXPUDEPPSA-N
• XLogP: 3.91
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 58590763) is 1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCNCc1ccccc1O.

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

The InChIKey is WZQQJJCRWPHYFI-QXPUDEPPSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-33(2,3)32(41)37-19-8-13-28(37)31(40)36-27(21-23-15-16-24-10-4-5-11-25(24)20-23)30(39)35-18-9-17-34-22-26-12-6-7-14-29(26)38/h4-7,10-12,14-16,20,27-28,34,38H,8-9,13,17-19,21-22H2,1-3H3,(H,35,39)(H,36,40)/t27-,28?/m1/s1.

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

1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 558.72 g/mol, XLogP of 3.91, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(2-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58590763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).