bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane

C38H44N4O6 — CID 144673567

IUPACbis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane
SMILESCC.CC.CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21.CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIInChI=1S/2C17H16N2O3.2C2H6/c2*1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16;2*1-2/h2*2-9,16H,10H2,1H3,(H2,18,21);2*1-2H3/t2*16-;;/m00../s1
InChIKeyQISCVPYQPCNUJA-DDZMJONUSA-N
MW652.79 g/mol
LogP8.18
Rot. Bonds2

About bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane

bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane (PubChem CID 144673567) has the molecular formula C38H44N4O6 and a molecular weight of 652.79 g/mol. Its IUPAC name is bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane.

Molecular Properties

Compound Namebis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane
PubChem CID144673567
Molecular FormulaC38H44N4O6
Molecular Weight652.79 g/mol
Exact Mass652.33
IUPAC Namebis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane
SMILESCC.CC.CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21.CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIInChI=1S/2C17H16N2O3.2C2H6/c2*1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16;2*1-2/h2*2-9,16H,10H2,1H3,(H2,18,21);2*1-2H3/t2*16-;;/m00../s1
InChIKeyQISCVPYQPCNUJA-DDZMJONUSA-N
XLogP8.18
TPSA145.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane?
The IUPAC name of bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane (CID 144673567) is bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane.
What is the SMILES notation for bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane?
The canonical SMILES for bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane is CC.CC.CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21.CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21.
What is the InChIKey of bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane?
The InChIKey is QISCVPYQPCNUJA-DDZMJONUSA-N. The full InChI is InChI=1S/2C17H16N2O3.2C2H6/c2*1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16;2*1-2/h2*2-9,16H,10H2,1H3,(H2,18,21);2*1-2H3/t2*16-;;/m00../s1.
What are the key properties of bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane?
bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane has a molecular weight of 652.79 g/mol, XLogP of 8.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate);ethane is sourced from PubChem (CID 144673567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).