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

C33H40N6O3 — CID 91497828

IUPACN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccccc2O)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C33H40N6O3/c34-33(35)36-20-9-15-29-32(42)39(23-28(24-10-3-1-4-11-24)25-12-5-2-6-13-25)21-19-27(38-29)22-37-31(41)18-17-26-14-7-8-16-30(26)40/h1-8,10-14,16-18,27-29,38,40H,9,15,19-23H2,(H,37,41)(H4,34,35,36)/t27-,29-/m0/s1
InChIKeyZUWYFRUXGNJKKL-YTMVLYRLSA-N
MW568.72 g/mol
LogP2.97
Rot. Bonds12

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

N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide (PubChem CID 91497828) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide
PubChem CID91497828
Molecular FormulaC33H40N6O3
Molecular Weight568.72 g/mol
Exact Mass568.32
IUPAC NameN-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide
SMILESNC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccccc2O)CCN(CC(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C33H40N6O3/c34-33(35)36-20-9-15-29-32(42)39(23-28(24-10-3-1-4-11-24)25-12-5-2-6-13-25)21-19-27(38-29)22-37-31(41)18-17-26-14-7-8-16-30(26)40/h1-8,10-14,16-18,27-29,38,40H,9,15,19-23H2,(H,37,41)(H4,34,35,36)/t27-,29-/m0/s1
InChIKeyZUWYFRUXGNJKKL-YTMVLYRLSA-N
XLogP2.97
TPSA146.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide (CID 91497828) is N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide is NC(N)=NCCC[C@@H]1N[C@H](CNC(=O)C=Cc2ccccc2O)CCN(CC(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide?
The InChIKey is ZUWYFRUXGNJKKL-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H40N6O3/c34-33(35)36-20-9-15-29-32(42)39(23-28(24-10-3-1-4-11-24)25-12-5-2-6-13-25)21-19-27(38-29)22-37-31(41)18-17-26-14-7-8-16-30(26)40/h1-8,10-14,16-18,27-29,38,40H,9,15,19-23H2,(H,37,41)(H4,34,35,36)/t27-,29-/m0/s1.
What are the key properties of N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide?
N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide has a molecular weight of 568.72 g/mol, XLogP of 2.97, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-(2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 91497828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).