(2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C33H42N4O4 — CID 21021158

About (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 21021158) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 21021158
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCNCc1ccc(O)cc1
• InChI: InChI=1S/C33H42N4O4/c1-33(2,3)32(41)37-19-6-10-29(37)31(40)36-28(21-24-11-14-25-8-4-5-9-26(25)20-24)30(39)35-18-7-17-34-22-23-12-15-27(38)16-13-23/h4-5,8-9,11-16,20,28-29,34,38H,6-7,10,17-19,21-22H2,1-3H3,(H,35,39)(H,36,40)/t28-,29+/m1/s1
• InChIKey: QJHFDPNEVGURHM-WDYNHAJCSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 21021158) is (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCNCc1ccc(O)cc1.

What is the InChIKey of (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is QJHFDPNEVGURHM-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-33(2,3)32(41)37-19-6-10-29(37)31(40)36-28(21-24-11-14-25-8-4-5-9-26(25)20-24)30(39)35-18-7-17-34-22-23-12-15-27(38)16-13-23/h4-5,8-9,11-16,20,28-29,34,38H,6-7,10,17-19,21-22H2,1-3H3,(H,35,39)(H,36,40)/t28-,29+/m1/s1.

What are the key properties of (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-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 (2S)-1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[3-[(4-hydroxyphenyl)methylamino]propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21021158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).