N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide

C38H39Cl2N5O4 — CID 68753585

About N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide

N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 68753585) has the molecular formula C38H39Cl2N5O4 and a molecular weight of 700.67 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide
• PubChem CID: 68753585
• Molecular Formula: C38H39Cl2N5O4
• Molecular Weight: 700.67 g/mol
• Exact Mass: 699.24
• IUPAC Name: N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide
• SMILES: NC(=O)CN(CCc1ccccn1)C(=O)CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H39Cl2N5O4/c39-30-15-14-29(33(40)23-30)16-20-44-26-37(48)45(22-18-32(27-9-3-1-4-10-27)28-11-5-2-6-12-28)34(38(44)49)24-36(47)43(25-35(41)46)21-17-31-13-7-8-19-42-31/h1-15,19,23,32,34H,16-18,20-22,24-26H2,(H2,41,46)
• InChIKey: TXWRYOULOIOMKB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 116.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide (CID 68753585) is N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide is NC(=O)CN(CCc1ccccn1)C(=O)CC1C(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1.

What is the InChIKey of N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide?

The InChIKey is TXWRYOULOIOMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39Cl2N5O4/c39-30-15-14-29(33(40)23-30)16-20-44-26-37(48)45(22-18-32(27-9-3-1-4-10-27)28-11-5-2-6-12-28)34(38(44)49)24-36(47)43(25-35(41)46)21-17-31-13-7-8-19-42-31/h1-15,19,23,32,34H,16-18,20-22,24-26H2,(H2,41,46).

What are the key properties of N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide?

N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 700.67 g/mol, XLogP of 5.14, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-2-[4-[2-(2,4-dichlorophenyl)ethyl]-1-(3,3-diphenylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 68753585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).