1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C31H46N4O5 — CID 21021252

About 1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 21021252) has the molecular formula C31H46N4O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is 1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 21021252
• Molecular Formula: C31H46N4O5
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.35
• IUPAC Name: 1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCC(C)(C)C(=O)N1CCCC1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC(O)CNCC(C)O
• InChI: InChI=1S/C31H46N4O5/c1-5-14-31(3,4)30(40)35-15-8-11-27(35)29(39)34-26(28(38)33-20-25(37)19-32-18-21(2)36)17-22-12-13-23-9-6-7-10-24(23)16-22/h6-7,9-10,12-13,16,21,25-27,32,36-37H,5,8,11,14-15,17-20H2,1-4H3,(H,33,38)(H,34,39)
• InChIKey: PVLDQCRLTZEBJE-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 21021252) is 1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCCC(C)(C)C(=O)N1CCCC1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC(O)CNCC(C)O.

What is the InChIKey of 1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is PVLDQCRLTZEBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O5/c1-5-14-31(3,4)30(40)35-15-8-11-27(35)29(39)34-26(28(38)33-20-25(37)19-32-18-21(2)36)17-22-12-13-23-9-6-7-10-24(23)16-22/h6-7,9-10,12-13,16,21,25-27,32,36-37H,5,8,11,14-15,17-20H2,1-4H3,(H,33,38)(H,34,39).

What are the key properties of 1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 554.73 g/mol, XLogP of 2.13, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21021252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).