(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide

C97H115FN14O6S — CID 159656631

About (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide

(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 159656631) has the molecular formula C97H115FN14O6S and a molecular weight of 1624.14 g/mol. Its IUPAC name is (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
• PubChem CID: 159656631
• Molecular Formula: C97H115FN14O6S
• Molecular Weight: 1624.14 g/mol
• Exact Mass: 1622.88
• IUPAC Name: (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
• SMILES: CN(C[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCN)N1)C(=O)/C=C/c1ccc(F)cc1.Cc1ccc(/C=C/C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCN)N2)s1.NCCC[C@@H]1N[C@H](CNC(=O)c2cc(-c3ccccc3)n[nH]2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C33H39FN4O2.C33H38N6O2.C31H38N4O2S/c1-37(32(39)19-16-25-14-17-28(34)18-15-25)23-29-20-22-38(33(40)31(36-29)13-8-21-35)24-30(26-9-4-2-5-10-26)27-11-6-3-7-12-27;34-19-10-17-29-33(41)39(23-28(24-11-4-1-5-12-24)25-13-6-2-7-14-25)20-18-27(36-29)22-35-32(40)31-21-30(37-38-31)26-15-8-3-9-16-26;1-23-14-15-27(38-23)16-17-30(36)33-21-26-18-20-35(31(37)29(34-26)13-8-19-32)22-28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-12,14-19,29-31,36H,8,13,20-24,35H2,1H3;1-9,11-16,21,27-29,36H,10,17-20,22-23,34H2,(H,35,40)(H,37,38);2-7,9-12,14-17,26,28-29,34H,8,13,18-22,32H2,1H3,(H,33,36)/b19-16+;;17-16+/t29-,31-;27-,29-;26-,29-/m000/s1
• InChIKey: MSGLLPOFFMNBNN-TYHLWPGXSA-N
• XLogP: 12.68
• TPSA: 282.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1624.14
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide?

The IUPAC name of (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 159656631) is (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide.

What is the SMILES notation for (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide?

The canonical SMILES for (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide is CN(C[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCCN)N1)C(=O)/C=C/c1ccc(F)cc1.Cc1ccc(/C=C/C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCN)N2)s1.NCCC[C@@H]1N[C@H](CNC(=O)c2cc(-c3ccccc3)n[nH]2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.

What is the InChIKey of (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide?

The InChIKey is MSGLLPOFFMNBNN-TYHLWPGXSA-N. The full InChI is InChI=1S/C33H39FN4O2.C33H38N6O2.C31H38N4O2S/c1-37(32(39)19-16-25-14-17-28(34)18-15-25)23-29-20-22-38(33(40)31(36-29)13-8-21-35)24-30(26-9-4-2-5-10-26)27-11-6-3-7-12-27;34-19-10-17-29-33(41)39(23-28(24-11-4-1-5-12-24)25-13-6-2-7-14-25)20-18-27(36-29)22-35-32(40)31-21-30(37-38-31)26-15-8-3-9-16-26;1-23-14-15-27(38-23)16-17-30(36)33-21-26-18-20-35(31(37)29(34-26)13-8-19-32)22-28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-12,14-19,29-31,36H,8,13,20-24,35H2,1H3;1-9,11-16,21,27-29,36H,10,17-20,22-23,34H2,(H,35,40)(H,37,38);2-7,9-12,14-17,26,28-29,34H,8,13,18-22,32H2,1H3,(H,33,36)/b19-16+;;17-16+/t29-,31-;27-,29-;26-,29-/m000/s1.

What are the key properties of (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide?

(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 1624.14 g/mol, XLogP of 12.68, 33 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(5-methylthiophen-2-yl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 159656631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).