3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide

C25H30Cl4N4O2 — CID 127054267

About 3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide

3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 127054267) has the molecular formula C25H30Cl4N4O2 and a molecular weight of 560.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide
• PubChem CID: 127054267
• Molecular Formula: C25H30Cl4N4O2
• Molecular Weight: 560.35 g/mol
• Exact Mass: 558.11
• IUPAC Name: 3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide
• SMILES: CC(C)NCC[C@H]1N[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O
• InChI: InChI=1S/C25H30Cl4N4O2/c1-15(2)30-7-5-23-25(35)33(14-16-9-18(26)12-19(27)10-16)8-6-20(32-23)13-31-24(34)17-3-4-21(28)22(29)11-17/h3-4,9-12,15,20,23,30,32H,5-8,13-14H2,1-2H3,(H,31,34)/t20-,23-/m1/s1
• InChIKey: ONJDAOBPDVQOAO-NFBKMPQASA-N
• XLogP: 5.18
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.35
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide (CID 127054267) is 3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide is CC(C)NCC[C@H]1N[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O.

What is the InChIKey of 3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide?

The InChIKey is ONJDAOBPDVQOAO-NFBKMPQASA-N. The full InChI is InChI=1S/C25H30Cl4N4O2/c1-15(2)30-7-5-23-25(35)33(14-16-9-18(26)12-19(27)10-16)8-6-20(32-23)13-31-24(34)17-3-4-21(28)22(29)11-17/h3-4,9-12,15,20,23,30,32H,5-8,13-14H2,1-2H3,(H,31,34)/t20-,23-/m1/s1.

What are the key properties of 3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide?

3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 560.35 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-[2-(propan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 127054267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).