N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide

C133H155Cl3N16O9 — CID 157328840

About N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide

N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide (PubChem CID 157328840) has the molecular formula C133H155Cl3N16O9 and a molecular weight of 2228.16 g/mol. Its IUPAC name is N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide
• PubChem CID: 157328840
• Molecular Formula: C133H155Cl3N16O9
• Molecular Weight: 2228.16 g/mol
• Exact Mass: 2225.12
• IUPAC Name: N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide
• SMILES: NCC[C@@H]1N[C@H](CCNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NCC[C@@H]1N[C@H](CCNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NCC[C@@H]1N[C@H](CCNC(=O)c2ccccc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCNC(=O)CC2CCCCC2)N1
• InChI: InChI=1S/C39H47ClN4O3.C34H38N4O2.C30H34Cl2N4O2.C30H36N4O2/c40-33-19-16-29(17-20-33)18-21-37(45)42-27-34-23-25-44(28-35(31-12-6-2-7-13-31)32-14-8-3-9-15-32)39(47)36(43-34)22-24-41-38(46)26-30-10-4-1-5-11-30;35-20-17-32-34(40)38(24-31(26-10-3-1-4-11-26)27-12-5-2-6-13-27)22-19-30(37-32)18-21-36-33(39)29-16-15-25-9-7-8-14-28(25)23-29;31-26-12-11-23(19-27(26)32)29(37)34-17-14-24-15-18-36(30(38)28(35-24)13-16-33)20-25(21-7-3-1-4-8-21)22-9-5-2-6-10-22;31-19-16-28-30(36)34(22-27(23-10-4-1-5-11-23)24-12-6-2-7-13-24)21-18-26(33-28)17-20-32-29(35)25-14-8-3-9-15-25/h2-3,6-9,12-21,30,34-36,43H,1,4-5,10-11,22-28H2,(H,41,46)(H,42,45);1-16,23,30-32,37H,17-22,24,35H2,(H,36,39);1-12,19,24-25,28,35H,13-18,20,33H2,(H,34,37);1-15,26-28,33H,16-22,31H2,(H,32,35)/b21-18+;;;/t34-,36-;30-,32+;24-,28+;26-,28+/m0111/s1
• InChIKey: BFAVBOPBRDXHMW-HVZPZDDTSA-N
• XLogP: 19.44
• TPSA: 352.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2228.16
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The IUPAC name of N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide (CID 157328840) is N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The canonical SMILES for N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide is NCC[C@@H]1N[C@H](CCNC(=O)c2ccc(Cl)c(Cl)c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NCC[C@@H]1N[C@H](CCNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.NCC[C@@H]1N[C@H](CCNC(=O)c2ccccc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCNC(=O)CC2CCCCC2)N1.

What is the InChIKey of N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The InChIKey is BFAVBOPBRDXHMW-HVZPZDDTSA-N. The full InChI is InChI=1S/C39H47ClN4O3.C34H38N4O2.C30H34Cl2N4O2.C30H36N4O2/c40-33-19-16-29(17-20-33)18-21-37(45)42-27-34-23-25-44(28-35(31-12-6-2-7-13-31)32-14-8-3-9-15-32)39(47)36(43-34)22-24-41-38(46)26-30-10-4-1-5-11-30;35-20-17-32-34(40)38(24-31(26-10-3-1-4-11-26)27-12-5-2-6-13-27)22-19-30(37-32)18-21-36-33(39)29-16-15-25-9-7-8-14-28(25)23-29;31-26-12-11-23(19-27(26)32)29(37)34-17-14-24-15-18-36(30(38)28(35-24)13-16-33)20-25(21-7-3-1-4-8-21)22-9-5-2-6-10-22;31-19-16-28-30(36)34(22-27(23-10-4-1-5-11-23)24-12-6-2-7-13-24)21-18-26(33-28)17-20-32-29(35)25-14-8-3-9-15-25/h2-3,6-9,12-21,30,34-36,43H,1,4-5,10-11,22-28H2,(H,41,46)(H,42,45);1-16,23,30-32,37H,17-22,24,35H2,(H,36,39);1-12,19,24-25,28,35H,13-18,20,33H2,(H,34,37);1-15,26-28,33H,16-22,31H2,(H,32,35)/b21-18+;;;/t34-,36-;30-,32+;24-,28+;26-,28+/m0111/s1.

What are the key properties of N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?

N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide has a molecular weight of 2228.16 g/mol, XLogP of 19.44, 43 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]benzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]-3,4-dichlorobenzamide;N-[2-[(3S,5R)-3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide;(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-3-[2-[(2-cyclohexylacetyl)amino]ethyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 157328840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).