2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate

C37H31N3O6S2 — CID 58492999

IUPAC2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate
SMILESO=C(CC(=O)N1c2ccccc2C=Cc2ccccc21)OCCSSCCOC(=O)NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C37H31N3O6S2/c41-34(39-30-13-5-1-9-26(30)17-18-27-10-2-6-14-31(27)39)25-35(42)45-21-23-47-48-24-22-46-37(44)38-36(43)40-32-15-7-3-11-28(32)19-20-29-12-4-8-16-33(29)40/h1-20H,21-25H2,(H,38,43,44)
InChIKeyFYZSNNDXSHXHBP-UHFFFAOYSA-N
MW677.80 g/mol
LogP8.32
Rot. Bonds9

About 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate

2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate (PubChem CID 58492999) has the molecular formula C37H31N3O6S2 and a molecular weight of 677.80 g/mol. Its IUPAC name is 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate.

Molecular Properties

Compound Name2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate
PubChem CID58492999
Molecular FormulaC37H31N3O6S2
Molecular Weight677.80 g/mol
Exact Mass677.17
IUPAC Name2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate
SMILESO=C(CC(=O)N1c2ccccc2C=Cc2ccccc21)OCCSSCCOC(=O)NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C37H31N3O6S2/c41-34(39-30-13-5-1-9-26(30)17-18-27-10-2-6-14-31(27)39)25-35(42)45-21-23-47-48-24-22-46-37(44)38-36(43)40-32-15-7-3-11-28(32)19-20-29-12-4-8-16-33(29)40/h1-20H,21-25H2,(H,38,43,44)
InChIKeyFYZSNNDXSHXHBP-UHFFFAOYSA-N
XLogP8.32
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate
CID 89001216
2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
CID 58607973
1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone
CID 90679975
bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid
CID 139194666
benzo[b][1]benzazepine-11-carbonylazanium bromide
CID 139146710
phenyl benzo[b][1]benzazepine-11-carboxylate
CID 110168207
1-benzo[b][1]benzazepin-11-yl-2-(cyclohexylamino)ethanone
CID 744086
ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate
CID 3136468
ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate
CID 3077232
3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 10226854
benzo[b][1]benzazepin-11-yl-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
CID 162650885
1-benzo[b][1]benzazepin-11-yl-2-morpholin-4-ium-4-ylethanone chloride
CID 43834127

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate?
The IUPAC name of 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate (CID 58492999) is 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate.
What is the SMILES notation for 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate?
The canonical SMILES for 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate is O=C(CC(=O)N1c2ccccc2C=Cc2ccccc21)OCCSSCCOC(=O)NC(=O)N1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate?
The InChIKey is FYZSNNDXSHXHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N3O6S2/c41-34(39-30-13-5-1-9-26(30)17-18-27-10-2-6-14-31(27)39)25-35(42)45-21-23-47-48-24-22-46-37(44)38-36(43)40-32-15-7-3-11-28(32)19-20-29-12-4-8-16-33(29)40/h1-20H,21-25H2,(H,38,43,44).
What are the key properties of 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate?
2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate has a molecular weight of 677.80 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate is sourced from PubChem (CID 58492999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).