1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H46N4O4 — CID 59168037

About 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 59168037) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 59168037
• Molecular Formula: C32H46N4O4
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.35
• IUPAC Name: 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](CC(C)C)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
• InChI: InChI=1S/C32H46N4O4/c1-6-14-35(15-7-2)31(39)26-19-23(5)18-25(20-26)30(38)34-27(17-22(3)4)29(37)28-32(40)36(16-13-33-28)21-24-11-9-8-10-12-24/h8-12,18-20,22,27-29,33,37H,6-7,13-17,21H2,1-5H3,(H,34,38)/t27-,28-,29-/m0/s1
• InChIKey: WQDUBOSMQKNJTE-AWCRTANDSA-N
• XLogP: 3.76
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 59168037) is 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](CC(C)C)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1.

What is the InChIKey of 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is WQDUBOSMQKNJTE-AWCRTANDSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-6-14-35(15-7-2)31(39)26-19-23(5)18-25(20-26)30(38)34-27(17-22(3)4)29(37)28-32(40)36(16-13-33-28)21-24-11-9-8-10-12-24/h8-12,18-20,22,27-29,33,37H,6-7,13-17,21H2,1-5H3,(H,34,38)/t27-,28-,29-/m0/s1.

What are the key properties of 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 550.74 g/mol, XLogP of 3.76, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59168037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).