N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide

C35H39Cl2N5O5 — CID 24777792

About N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide

N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide (PubChem CID 24777792) has the molecular formula C35H39Cl2N5O5 and a molecular weight of 680.63 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide
• PubChem CID: 24777792
• Molecular Formula: C35H39Cl2N5O5
• Molecular Weight: 680.63 g/mol
• Exact Mass: 679.23
• IUPAC Name: N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide
• SMILES: CC(=O)NCCN(CC(N)=O)C(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H39Cl2N5O5/c1-24(43)39-16-19-41(22-32(38)44)35(47)31-21-33(45)40(17-14-27-12-13-28(36)20-30(27)37)23-34(46)42(31)18-15-29(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,20,29,31H,14-19,21-23H2,1H3,(H2,38,44)(H,39,43)
• InChIKey: AJFBBDWENSRLGH-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 133.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.63
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide?

The IUPAC name of N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide (CID 24777792) is N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide.

What is the SMILES notation for N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide?

The canonical SMILES for N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide is CC(=O)NCCN(CC(N)=O)C(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1.

What is the InChIKey of N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide?

The InChIKey is AJFBBDWENSRLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N5O5/c1-24(43)39-16-19-41(22-32(38)44)35(47)31-21-33(45)40(17-14-27-12-13-28(36)20-30(27)37)23-34(46)42(31)18-15-29(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,20,29,31H,14-19,21-23H2,1H3,(H2,38,44)(H,39,43).

What are the key properties of N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide?

N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide has a molecular weight of 680.63 g/mol, XLogP of 3.64, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-acetamidoethyl)-N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-3,7-dioxo-1,4-diazepane-5-carboxamide is sourced from PubChem (CID 24777792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).