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

C33H39ClN6O2 — CID 91032967

IUPAC3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccccc2Cl)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C33H39ClN6O2/c34-29-15-8-7-14-26(29)17-18-31(41)38-22-27-19-21-40(32(42)30(39-27)16-9-20-37-33(35)36)23-28(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-8,10-15,17-18,27-28,30,39H,9,16,19-23H2,(H,38,41)(H4,35,36,37)/t27-,30-/m0/s1
InChIKeyZENRZOUEURYXBY-FIBWVYCGSA-N
MW587.17 g/mol
LogP3.91
Rot. Bonds12

About 3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide

3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide (PubChem CID 91032967) has the molecular formula C33H39ClN6O2 and a molecular weight of 587.17 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide
PubChem CID91032967
Molecular FormulaC33H39ClN6O2
Molecular Weight587.17 g/mol
Exact Mass586.28
IUPAC Name3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccccc2Cl)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C33H39ClN6O2/c34-29-15-8-7-14-26(29)17-18-31(41)38-22-27-19-21-40(32(42)30(39-27)16-9-20-37-33(35)36)23-28(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-8,10-15,17-18,27-28,30,39H,9,16,19-23H2,(H,38,41)(H4,35,36,37)/t27-,30-/m0/s1
InChIKeyZENRZOUEURYXBY-FIBWVYCGSA-N
XLogP3.91
TPSA125.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.17
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide (CID 91032967) is 3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide is NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccccc2Cl)CCN(CC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of 3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The InChIKey is ZENRZOUEURYXBY-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H39ClN6O2/c34-29-15-8-7-14-26(29)17-18-31(41)38-22-27-19-21-40(32(42)30(39-27)16-9-20-37-33(35)36)23-28(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-8,10-15,17-18,27-28,30,39H,9,16,19-23H2,(H,38,41)(H4,35,36,37)/t27-,30-/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide has a molecular weight of 587.17 g/mol, XLogP of 3.91, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 91032967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).