N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide

C32H37BrN4O2 — CID 67371294

IUPACN-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide
SMILESNCCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccc(Br)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C32H37BrN4O2/c33-27-16-13-24(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/h1-6,8-11,13-18,28-30,36H,7,12,19-23,34H2,(H,35,38)/t28-,30-/m0/s1
InChIKeyJLNRCMUUXPWGOB-JDXGNMNLSA-N
MW589.58 g/mol
LogP4.71
Rot. Bonds11

About 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]-3-(4-bromophenyl)prop-2-enamide (PubChem CID 67371294) has the molecular formula C32H37BrN4O2 and a molecular weight of 589.58 g/mol. Its IUPAC name is N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide
PubChem CID67371294
Molecular FormulaC32H37BrN4O2
Molecular Weight589.58 g/mol
Exact Mass588.21
IUPAC NameN-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide
SMILESNCCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccc(Br)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C32H37BrN4O2/c33-27-16-13-24(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/h1-6,8-11,13-18,28-30,36H,7,12,19-23,34H2,(H,35,38)/t28-,30-/m0/s1
InChIKeyJLNRCMUUXPWGOB-JDXGNMNLSA-N
XLogP4.71
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide?
The IUPAC name of N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide (CID 67371294) is N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide.
What is the SMILES notation for N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide?
The canonical SMILES for N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide is NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccc(Br)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide?
The InChIKey is JLNRCMUUXPWGOB-JDXGNMNLSA-N. The full InChI is InChI=1S/C32H37BrN4O2/c33-27-16-13-24(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/h1-6,8-11,13-18,28-30,36H,7,12,19-23,34H2,(H,35,38)/t28-,30-/m0/s1.
What are the key properties of 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]-3-(4-bromophenyl)prop-2-enamide has a molecular weight of 589.58 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-bromophenyl)prop-2-enamide is sourced from PubChem (CID 67371294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).