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

C37H44IN3O2 — CID 89148400

IUPAC(E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(I)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCC2CCCCC2)N1
InChIInChI=1S/C37H44IN3O2/c38-32-20-16-29(17-21-32)19-23-36(42)39-26-33-24-25-41(37(43)35(40-33)22-18-28-10-4-1-5-11-28)27-34(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h2-3,6-9,12-17,19-21,23,28,33-35,40H,1,4-5,10-11,18,22,24-27H2,(H,39,42)/b23-19+/t33-,35-/m0/s1
InChIKeyNACUBPTXSXBBPQ-UTSBYIISSA-N
MW689.68 g/mol
LogP7.17
Rot. Bonds11

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

(E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide (PubChem CID 89148400) has the molecular formula C37H44IN3O2 and a molecular weight of 689.68 g/mol. Its IUPAC name is (E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide
PubChem CID89148400
Molecular FormulaC37H44IN3O2
Molecular Weight689.68 g/mol
Exact Mass689.25
IUPAC Name(E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(I)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCC2CCCCC2)N1
InChIInChI=1S/C37H44IN3O2/c38-32-20-16-29(17-21-32)19-23-36(42)39-26-33-24-25-41(37(43)35(40-33)22-18-28-10-4-1-5-11-28)27-34(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h2-3,6-9,12-17,19-21,23,28,33-35,40H,1,4-5,10-11,18,22,24-27H2,(H,39,42)/b23-19+/t33-,35-/m0/s1
InChIKeyNACUBPTXSXBBPQ-UTSBYIISSA-N
XLogP7.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.68
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide (CID 89148400) is (E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide is O=C(/C=C/c1ccc(I)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCC2CCCCC2)N1.
What is the InChIKey of (E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide?
The InChIKey is NACUBPTXSXBBPQ-UTSBYIISSA-N. The full InChI is InChI=1S/C37H44IN3O2/c38-32-20-16-29(17-21-32)19-23-36(42)39-26-33-24-25-41(37(43)35(40-33)22-18-28-10-4-1-5-11-28)27-34(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h2-3,6-9,12-17,19-21,23,28,33-35,40H,1,4-5,10-11,18,22,24-27H2,(H,39,42)/b23-19+/t33-,35-/m0/s1.
What are the key properties of (E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide?
(E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide has a molecular weight of 689.68 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(3S,5S)-3-(2-cyclohexylethyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-iodophenyl)prop-2-enamide is sourced from PubChem (CID 89148400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).