(6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide

C41H55N4O9PS — CID 158417095

IUPAC(6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide
SMILESC=C1C[C@H]2CN(C(=O)NCCCSC)c3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(C)C5)OCC)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C41H55N4O9PS/c1-8-54-55(49,13-11-52-37-19-29-18-28(4)33-17-27(3)24-44(33)39(46)31(29)20-35(37)50-5)14-12-53-38-22-34-32(21-36(38)51-6)40(47)43-23-26(2)16-30(43)25-45(34)41(48)42-10-9-15-56-7/h19-22,28,30,33H,2-3,8-18,23-25H2,1,4-7H3,(H,42,48)/t28?,30-,33-,55?/m0/s1
InChIKeyPVRYEWOSFVPSNM-AVBAAZNLSA-N
MW810.95 g/mol
LogP6.49
Rot. Bonds16

About (6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide

(6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide (PubChem CID 158417095) has the molecular formula C41H55N4O9PS and a molecular weight of 810.95 g/mol. Its IUPAC name is (6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide
PubChem CID158417095
Molecular FormulaC41H55N4O9PS
Molecular Weight810.95 g/mol
Exact Mass810.34
IUPAC Name(6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide
SMILESC=C1C[C@H]2CN(C(=O)NCCCSC)c3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(C)C5)OCC)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C41H55N4O9PS/c1-8-54-55(49,13-11-52-37-19-29-18-28(4)33-17-27(3)24-44(33)39(46)31(29)20-35(37)50-5)14-12-53-38-22-34-32(21-36(38)51-6)40(47)43-23-26(2)16-30(43)25-45(34)41(48)42-10-9-15-56-7/h19-22,28,30,33H,2-3,8-18,23-25H2,1,4-7H3,(H,42,48)/t28?,30-,33-,55?/m0/s1
InChIKeyPVRYEWOSFVPSNM-AVBAAZNLSA-N
XLogP6.49
TPSA136.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide (CID 158417095) is (6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide is C=C1C[C@H]2CN(C(=O)NCCCSC)c3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(C)C5)OCC)c(OC)cc3C(=O)N2C1.
What is the InChIKey of (6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide?
The InChIKey is PVRYEWOSFVPSNM-AVBAAZNLSA-N. The full InChI is InChI=1S/C41H55N4O9PS/c1-8-54-55(49,13-11-52-37-19-29-18-28(4)33-17-27(3)24-44(33)39(46)31(29)20-35(37)50-5)14-12-53-38-22-34-32(21-36(38)51-6)40(47)43-23-26(2)16-30(43)25-45(34)41(48)42-10-9-15-56-7/h19-22,28,30,33H,2-3,8-18,23-25H2,1,4-7H3,(H,42,48)/t28?,30-,33-,55?/m0/s1.
What are the key properties of (6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide?
(6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide has a molecular weight of 810.95 g/mol, XLogP of 6.49, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[2-[2-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]ethyl-ethoxyphosphoryl]ethoxy]-2-methoxy-8-methylidene-N-(3-methylsulfanylpropyl)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 158417095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).