N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide

C24H27Cl3N4O2 — CID 67371100

About N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide

N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 67371100) has the molecular formula C24H27Cl3N4O2 and a molecular weight of 509.87 g/mol. Its IUPAC name is N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide
• PubChem CID: 67371100
• Molecular Formula: C24H27Cl3N4O2
• Molecular Weight: 509.87 g/mol
• Exact Mass: 508.12
• IUPAC Name: N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide
• SMILES: NCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccc(Cl)cc2)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O
• InChI: InChI=1S/C24H27Cl3N4O2/c25-18-4-1-16(2-5-18)3-6-23(32)29-14-21-8-10-31(24(33)22(30-21)7-9-28)15-17-11-19(26)13-20(27)12-17/h1-6,11-13,21-22,30H,7-10,14-15,28H2,(H,29,32)/t21-,22-/m0/s1
• InChIKey: HKHYCIVOBIBWKQ-VXKWHMMOSA-N
• XLogP: 3.88
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.87
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide?

The IUPAC name of N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide (CID 67371100) is N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide.

What is the SMILES notation for N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide?

The canonical SMILES for N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide is NCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccc(Cl)cc2)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O.

What is the InChIKey of N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide?

The InChIKey is HKHYCIVOBIBWKQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H27Cl3N4O2/c25-18-4-1-16(2-5-18)3-6-23(32)29-14-21-8-10-31(24(33)22(30-21)7-9-28)15-17-11-19(26)13-20(27)12-17/h1-6,11-13,21-22,30H,7-10,14-15,28H2,(H,29,32)/t21-,22-/m0/s1.

What are the key properties of N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide?

N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 509.87 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,5S)-3-(2-aminoethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 67371100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).