(E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide

C33H40N4O2 — CID 143853038

IUPAC(E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC2CCN(CC(c3ccccc3)c3ccccc3)C(=O)C(CCN)N2)c(C)c1
InChIInChI=1S/C33H40N4O2/c1-24-13-14-26(25(2)21-24)15-16-32(38)35-22-29-18-20-37(33(39)31(36-29)17-19-34)23-30(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-16,21,29-31,36H,17-20,22-23,34H2,1-2H3,(H,35,38)/b16-15+
InChIKeySGWSXQNNJDWEEJ-FOCLMDBBSA-N
MW524.71 g/mol
LogP4.17
Rot. Bonds10

About (E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide

(E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 143853038) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is (E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID143853038
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC Name(E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC2CCN(CC(c3ccccc3)c3ccccc3)C(=O)C(CCN)N2)c(C)c1
InChIInChI=1S/C33H40N4O2/c1-24-13-14-26(25(2)21-24)15-16-32(38)35-22-29-18-20-37(33(39)31(36-29)17-19-34)23-30(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-16,21,29-31,36H,17-20,22-23,34H2,1-2H3,(H,35,38)/b16-15+
InChIKeySGWSXQNNJDWEEJ-FOCLMDBBSA-N
XLogP4.17
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide (CID 143853038) is (E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NCC2CCN(CC(c3ccccc3)c3ccccc3)C(=O)C(CCN)N2)c(C)c1.
What is the InChIKey of (E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is SGWSXQNNJDWEEJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-24-13-14-26(25(2)21-24)15-16-32(38)35-22-29-18-20-37(33(39)31(36-29)17-19-34)23-30(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-16,21,29-31,36H,17-20,22-23,34H2,1-2H3,(H,35,38)/b16-15+.
What are the key properties of (E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide?
(E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 524.71 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(2-aminoethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 143853038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).