tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C55H72N4O14 — CID 90435945

IUPACtert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OCc1cc(C)cc(COc3cc4c(cc3OC)C(=O)N3CCC[C@H]3[C@H](OC3CCCCO3)N4C(=O)OC(C)(C)C)c1)N(C(=O)OC(C)(C)C)[C@@H](OC1CCCCO1)[C@@H]1CCCN1C2=O
InChIInChI=1S/C55H72N4O14/c1-33-24-34(31-68-44-29-40-36(27-42(44)64-8)48(60)56-20-14-16-38(56)50(70-46-18-10-12-22-66-46)58(40)52(62)72-54(2,3)4)26-35(25-33)32-69-45-30-41-37(28-43(45)65-9)49(61)57-21-15-17-39(57)51(71-47-19-11-13-23-67-47)59(41)53(63)73-55(5,6)7/h24-30,38-39,46-47,50-51H,10-23,31-32H2,1-9H3/t38-,39-,46?,47?,50-,51-/m0/s1
InChIKeyCVJZVNRVLTYMAI-UIBPMHNZSA-N
MW1013.19 g/mol
LogP9.63
Rot. Bonds12

About tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 90435945) has the molecular formula C55H72N4O14 and a molecular weight of 1013.19 g/mol. Its IUPAC name is tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID90435945
Molecular FormulaC55H72N4O14
Molecular Weight1013.19 g/mol
Exact Mass1012.50
IUPAC Nametert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OCc1cc(C)cc(COc3cc4c(cc3OC)C(=O)N3CCC[C@H]3[C@H](OC3CCCCO3)N4C(=O)OC(C)(C)C)c1)N(C(=O)OC(C)(C)C)[C@@H](OC1CCCCO1)[C@@H]1CCCN1C2=O
InChIInChI=1S/C55H72N4O14/c1-33-24-34(31-68-44-29-40-36(27-42(44)64-8)48(60)56-20-14-16-38(56)50(70-46-18-10-12-22-66-46)58(40)52(62)72-54(2,3)4)26-35(25-33)32-69-45-30-41-37(28-43(45)65-9)49(61)57-21-15-17-39(57)51(71-47-19-11-13-23-67-47)59(41)53(63)73-55(5,6)7/h24-30,38-39,46-47,50-51H,10-23,31-32H2,1-9H3/t38-,39-,46?,47?,50-,51-/m0/s1
InChIKeyCVJZVNRVLTYMAI-UIBPMHNZSA-N
XLogP9.63
TPSA173.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.19
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 90435945) is tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCc1cc(C)cc(COc3cc4c(cc3OC)C(=O)N3CCC[C@H]3[C@H](OC3CCCCO3)N4C(=O)OC(C)(C)C)c1)N(C(=O)OC(C)(C)C)[C@@H](OC1CCCCO1)[C@@H]1CCCN1C2=O.
What is the InChIKey of tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is CVJZVNRVLTYMAI-UIBPMHNZSA-N. The full InChI is InChI=1S/C55H72N4O14/c1-33-24-34(31-68-44-29-40-36(27-42(44)64-8)48(60)56-20-14-16-38(56)50(70-46-18-10-12-22-66-46)58(40)52(62)72-54(2,3)4)26-35(25-33)32-69-45-30-41-37(28-43(45)65-9)49(61)57-21-15-17-39(57)51(71-47-19-11-13-23-67-47)59(41)53(63)73-55(5,6)7/h24-30,38-39,46-47,50-51H,10-23,31-32H2,1-9H3/t38-,39-,46?,47?,50-,51-/m0/s1.
What are the key properties of tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1013.19 g/mol, XLogP of 9.63, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 90435945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).