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

C34H30N4O6 — CID 123724078

IUPAC[2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate
SMILESCC(=O)OC1Cc2ccc(-c3ccc4c(c3)N(C(N)=O)c3ccccc3CC4OC(C)=O)cc2N(C(N)=O)c2ccccc21
InChIInChI=1S/C34H30N4O6/c1-19(39)43-31-18-24-12-11-21(15-29(24)38(34(36)42)28-10-6-4-8-25(28)31)22-13-14-26-30(16-22)37(33(35)41)27-9-5-3-7-23(27)17-32(26)44-20(2)40/h3-16,31-32H,17-18H2,1-2H3,(H2,35,41)(H2,36,42)
InChIKeyFAPXKSRRNZJUHK-UHFFFAOYSA-N
MW590.64 g/mol
LogP6.11
Rot. Bonds3

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

[2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate (PubChem CID 123724078) has the molecular formula C34H30N4O6 and a molecular weight of 590.64 g/mol. Its IUPAC name is [2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate.

Molecular Properties

Compound Name[2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate
PubChem CID123724078
Molecular FormulaC34H30N4O6
Molecular Weight590.64 g/mol
Exact Mass590.22
IUPAC Name[2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate
SMILESCC(=O)OC1Cc2ccc(-c3ccc4c(c3)N(C(N)=O)c3ccccc3CC4OC(C)=O)cc2N(C(N)=O)c2ccccc21
InChIInChI=1S/C34H30N4O6/c1-19(39)43-31-18-24-12-11-21(15-29(24)38(34(36)42)28-10-6-4-8-25(28)31)22-13-14-26-30(16-22)37(33(35)41)27-9-5-3-7-23(27)17-32(26)44-20(2)40/h3-16,31-32H,17-18H2,1-2H3,(H2,35,41)(H2,36,42)
InChIKeyFAPXKSRRNZJUHK-UHFFFAOYSA-N
XLogP6.11
TPSA145.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate?
The IUPAC name of [2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate (CID 123724078) is [2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate.
What is the SMILES notation for [2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate?
The canonical SMILES for [2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate is CC(=O)OC1Cc2ccc(-c3ccc4c(c3)N(C(N)=O)c3ccccc3CC4OC(C)=O)cc2N(C(N)=O)c2ccccc21.
What is the InChIKey of [2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate?
The InChIKey is FAPXKSRRNZJUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O6/c1-19(39)43-31-18-24-12-11-21(15-29(24)38(34(36)42)28-10-6-4-8-25(28)31)22-13-14-26-30(16-22)37(33(35)41)27-9-5-3-7-23(27)17-32(26)44-20(2)40/h3-16,31-32H,17-18H2,1-2H3,(H2,35,41)(H2,36,42).
What are the key properties of [2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate?
[2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate has a molecular weight of 590.64 g/mol, XLogP of 6.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetyloxy-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] acetate is sourced from PubChem (CID 123724078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).