1-(2,2-dimethylpropanoyl)-N-[1-[[3-(2-ethylbutylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C32H48N4O4 — CID 21021272

About 1-(2,2-dimethylpropanoyl)-N-[1-[[3-(2-ethylbutylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

1-(2,2-dimethylpropanoyl)-N-[1-[[3-(2-ethylbutylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 21021272) has the molecular formula C32H48N4O4 and a molecular weight of 552.76 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-[1-[[3-(2-ethylbutylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyl)-N-[1-[[3-(2-ethylbutylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 21021272
• Molecular Formula: C32H48N4O4
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.37
• IUPAC Name: 1-(2,2-dimethylpropanoyl)-N-[1-[[3-(2-ethylbutylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCC(CC)CNCC(O)CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCCN1C(=O)C(C)(C)C
• InChI: InChI=1S/C32H48N4O4/c1-6-22(7-2)19-33-20-26(37)21-34-29(38)27(18-23-14-15-24-11-8-9-12-25(24)17-23)35-30(39)28-13-10-16-36(28)31(40)32(3,4)5/h8-9,11-12,14-15,17,22,26-28,33,37H,6-7,10,13,16,18-21H2,1-5H3,(H,34,38)(H,35,39)
• InChIKey: VMUGBVBRTCVFIK-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[1-[[3-(2-ethylbutylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 21021272) is 1-(2,2-dimethylpropanoyl)-N-[1-[[3-(2-ethylbutylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-[1-[[3-(2-ethylbutylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCC(CC)CNCC(O)CNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCCN1C(=O)C(C)(C)C.

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

The InChIKey is VMUGBVBRTCVFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O4/c1-6-22(7-2)19-33-20-26(37)21-34-29(38)27(18-23-14-15-24-11-8-9-12-25(24)17-23)35-30(39)28-13-10-16-36(28)31(40)32(3,4)5/h8-9,11-12,14-15,17,22,26-28,33,37H,6-7,10,13,16,18-21H2,1-5H3,(H,34,38)(H,35,39).

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

1-(2,2-dimethylpropanoyl)-N-[1-[[3-(2-ethylbutylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 552.76 g/mol, XLogP of 3.41, 13 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-[1-[[3-(2-ethylbutylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21021272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).