(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide

C99H116BrFN14O7 — CID 159753564

About (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide

(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide (PubChem CID 159753564) has the molecular formula C99H116BrFN14O7 and a molecular weight of 1713.01 g/mol. Its IUPAC name is (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide.

Molecular Properties

• Compound Name: (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide
• PubChem CID: 159753564
• Molecular Formula: C99H116BrFN14O7
• Molecular Weight: 1713.01 g/mol
• Exact Mass: 1710.83
• IUPAC Name: (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide
• SMILES: CC1=NN(c2ccc(C(=O)NC[C@@H]3CCN(CC(c4ccccc4)c4ccccc4)C(=O)[C@H](CCCN)N3)cc2)C(=O)C1.CN1[C@H](CNC(=O)/C=C/c2ccc(F)cc2)CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@@H]1CCCN.NCCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(Br)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C34H40N6O3.C33H39FN4O2.C32H37BrN4O2/c1-24-21-32(41)40(38-24)29-16-14-27(15-17-29)33(42)36-22-28-18-20-39(34(43)31(37-28)13-8-19-35)23-30(25-9-4-2-5-10-25)26-11-6-3-7-12-26;1-37-29(23-36-32(39)19-16-25-14-17-28(34)18-15-25)20-22-38(33(40)31(37)13-8-21-35)24-30(26-9-4-2-5-10-26)27-11-6-3-7-12-27;33-27-16-13-24(14-17-27)15-18-31(38)35-22-28-19-21-37(32(39)30(36-28)12-7-20-34)23-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h2-7,9-12,14-17,28,30-31,37H,8,13,18-23,35H2,1H3,(H,36,42);2-7,9-12,14-19,29-31H,8,13,20-24,35H2,1H3,(H,36,39);1-6,8-11,13-18,28-30,36H,7,12,19-23,34H2,(H,35,38)/b;19-16+;18-15+/t28-,31-;29-,31-;28-,30-/m000/s1
• InChIKey: NDYRFIJTVYTQCS-BYQRMJAISA-N
• XLogP: 12.80
• TPSA: 286.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.01
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	8
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)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide?

The IUPAC name of (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide (CID 159753564) is (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide.

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

The canonical SMILES for (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide is CC1=NN(c2ccc(C(=O)NC[C@@H]3CCN(CC(c4ccccc4)c4ccccc4)C(=O)[C@H](CCCN)N3)cc2)C(=O)C1.CN1[C@H](CNC(=O)/C=C/c2ccc(F)cc2)CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@@H]1CCCN.NCCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(Br)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.

What is the InChIKey of (E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide?

The InChIKey is NDYRFIJTVYTQCS-BYQRMJAISA-N. The full InChI is InChI=1S/C34H40N6O3.C33H39FN4O2.C32H37BrN4O2/c1-24-21-32(41)40(38-24)29-16-14-27(15-17-29)33(42)36-22-28-18-20-39(34(43)31(37-28)13-8-19-35)23-30(25-9-4-2-5-10-25)26-11-6-3-7-12-26;1-37-29(23-36-32(39)19-16-25-14-17-28(34)18-15-25)20-22-38(33(40)31(37)13-8-21-35)24-30(26-9-4-2-5-10-26)27-11-6-3-7-12-27;33-27-16-13-24(14-17-27)15-18-31(38)35-22-28-19-21-37(32(39)30(36-28)12-7-20-34)23-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h2-7,9-12,14-17,28,30-31,37H,8,13,18-23,35H2,1H3,(H,36,42);2-7,9-12,14-19,29-31H,8,13,20-24,35H2,1H3,(H,36,39);1-6,8-11,13-18,28-30,36H,7,12,19-23,34H2,(H,35,38)/b;19-16+;18-15+/t28-,31-;29-,31-;28-,30-/m000/s1.

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

(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide has a molecular weight of 1713.01 g/mol, XLogP of 12.80, 33 rotatable bonds, 8 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)-4-methyl-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide;(E)-N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide;N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide is sourced from PubChem (CID 159753564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).