(E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide

C38H47ClN4O2 — CID 46897350

IUPAC(E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide
SMILESCC(C)(NC(=O)/C=C/c1ccc(Cl)cc1)[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1
InChIInChI=1S/C38H47ClN4O2/c1-38(2,41-36(44)21-18-29-16-19-32(39)20-17-29)35-23-27-43(37(45)34(40-35)22-26-42-24-10-5-11-25-42)28-33(30-12-6-3-7-13-30)31-14-8-4-9-15-31/h3-4,6-9,12-21,33-35,40H,5,10-11,22-28H2,1-2H3,(H,41,44)/b21-18+/t34-,35-/m0/s1
InChIKeyFTCQHZPSOOEAOS-RIPOEZMLSA-N
MW627.27 g/mol
LogP6.52
Rot. Bonds11

About (E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide (PubChem CID 46897350) has the molecular formula C38H47ClN4O2 and a molecular weight of 627.27 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide
PubChem CID46897350
Molecular FormulaC38H47ClN4O2
Molecular Weight627.27 g/mol
Exact Mass626.34
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide
SMILESCC(C)(NC(=O)/C=C/c1ccc(Cl)cc1)[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1
InChIInChI=1S/C38H47ClN4O2/c1-38(2,41-36(44)21-18-29-16-19-32(39)20-17-29)35-23-27-43(37(45)34(40-35)22-26-42-24-10-5-11-25-42)28-33(30-12-6-3-7-13-30)31-14-8-4-9-15-31/h3-4,6-9,12-21,33-35,40H,5,10-11,22-28H2,1-2H3,(H,41,44)/b21-18+/t34-,35-/m0/s1
InChIKeyFTCQHZPSOOEAOS-RIPOEZMLSA-N
XLogP6.52
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.27
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide (CID 46897350) is (E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide is CC(C)(NC(=O)/C=C/c1ccc(Cl)cc1)[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide?
The InChIKey is FTCQHZPSOOEAOS-RIPOEZMLSA-N. The full InChI is InChI=1S/C38H47ClN4O2/c1-38(2,41-36(44)21-18-29-16-19-32(39)20-17-29)35-23-27-43(37(45)34(40-35)22-26-42-24-10-5-11-25-42)28-33(30-12-6-3-7-13-30)31-14-8-4-9-15-31/h3-4,6-9,12-21,33-35,40H,5,10-11,22-28H2,1-2H3,(H,41,44)/b21-18+/t34-,35-/m0/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide has a molecular weight of 627.27 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]propan-2-yl]prop-2-enamide is sourced from PubChem (CID 46897350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).