[2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate

C35H32N4O6S — CID 123615515

IUPAC[2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate
SMILESCNC(=O)N1c2ccccc2CC(OC(C)=O)c2ccc(-c3ccc4c(c3)N(C(N)=O)c3ccccc3C(OC(=O)CS)C4)cc21
InChIInChI=1S/C35H32N4O6S/c1-20(40)44-31-17-23-7-3-5-9-27(23)39(35(43)37-2)30-16-22(13-14-26(30)31)21-11-12-24-18-32(45-33(41)19-46)25-8-4-6-10-28(25)38(34(36)42)29(24)15-21/h3-16,31-32,46H,17-19H2,1-2H3,(H2,36,42)(H,37,43)
InChIKeyGMEYSNXBGRLSHC-UHFFFAOYSA-N
MW636.73 g/mol
LogP6.28
Rot. Bonds4

About [2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate

[2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate (PubChem CID 123615515) has the molecular formula C35H32N4O6S and a molecular weight of 636.73 g/mol. Its IUPAC name is [2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate.

Molecular Properties

Compound Name[2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate
PubChem CID123615515
Molecular FormulaC35H32N4O6S
Molecular Weight636.73 g/mol
Exact Mass636.20
IUPAC Name[2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate
SMILESCNC(=O)N1c2ccccc2CC(OC(C)=O)c2ccc(-c3ccc4c(c3)N(C(N)=O)c3ccccc3C(OC(=O)CS)C4)cc21
InChIInChI=1S/C35H32N4O6S/c1-20(40)44-31-17-23-7-3-5-9-27(23)39(35(43)37-2)30-16-22(13-14-26(30)31)21-11-12-24-18-32(45-33(41)19-46)25-8-4-6-10-28(25)38(34(36)42)29(24)15-21/h3-16,31-32,46H,17-19H2,1-2H3,(H2,36,42)(H,37,43)
InChIKeyGMEYSNXBGRLSHC-UHFFFAOYSA-N
XLogP6.28
TPSA131.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate?
The IUPAC name of [2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate (CID 123615515) is [2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate.
What is the SMILES notation for [2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate?
The canonical SMILES for [2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate is CNC(=O)N1c2ccccc2CC(OC(C)=O)c2ccc(-c3ccc4c(c3)N(C(N)=O)c3ccccc3C(OC(=O)CS)C4)cc21.
What is the InChIKey of [2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate?
The InChIKey is GMEYSNXBGRLSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O6S/c1-20(40)44-31-17-23-7-3-5-9-27(23)39(35(43)37-2)30-16-22(13-14-26(30)31)21-11-12-24-18-32(45-33(41)19-46)25-8-4-6-10-28(25)38(34(36)42)29(24)15-21/h3-16,31-32,46H,17-19H2,1-2H3,(H2,36,42)(H,37,43).
What are the key properties of [2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate?
[2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate has a molecular weight of 636.73 g/mol, XLogP of 6.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate is sourced from PubChem (CID 123615515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).