[(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid

C62H75N5O12Si2 — CID 90407941

IUPAC[(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid
SMILESC/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(/C=C/CN(CC6c7ccccc7-c7ccccc76)C(=O)O)C[C@H]4C(=O)N5COCC[Si](C)(C)C)cc3N(COCC[Si](C)(C)C)C(=O)[C@@H]2C1
InChIInChI=1S/C62H75N5O12Si2/c1-10-17-41-30-52-60(70)66(39-76-26-28-80(4,5)6)50-34-56(54(74-2)32-47(50)58(68)64(52)36-41)78-24-16-25-79-57-35-51-48(33-55(57)75-3)59(69)65-37-42(31-53(65)61(71)67(51)40-77-27-29-81(7,8)9)18-15-23-63(62(72)73)38-49-45-21-13-11-19-43(45)44-20-12-14-22-46(44)49/h10-15,17-22,32-37,49,52-53H,16,23-31,38-40H2,1-9H3,(H,72,73)/b17-10+,18-15+/t52-,53-/m0/s1
InChIKeyFBXVAJLJDDFOBS-ONNGTJHZSA-N
MW1138.48 g/mol
LogP10.99
Rot. Bonds24

About [(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid

[(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid (PubChem CID 90407941) has the molecular formula C62H75N5O12Si2 and a molecular weight of 1138.48 g/mol. Its IUPAC name is [(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid
PubChem CID90407941
Molecular FormulaC62H75N5O12Si2
Molecular Weight1138.48 g/mol
Exact Mass1137.50
IUPAC Name[(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid
SMILESC/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(/C=C/CN(CC6c7ccccc7-c7ccccc76)C(=O)O)C[C@H]4C(=O)N5COCC[Si](C)(C)C)cc3N(COCC[Si](C)(C)C)C(=O)[C@@H]2C1
InChIInChI=1S/C62H75N5O12Si2/c1-10-17-41-30-52-60(70)66(39-76-26-28-80(4,5)6)50-34-56(54(74-2)32-47(50)58(68)64(52)36-41)78-24-16-25-79-57-35-51-48(33-55(57)75-3)59(69)65-37-42(31-53(65)61(71)67(51)40-77-27-29-81(7,8)9)18-15-23-63(62(72)73)38-49-45-21-13-11-19-43(45)44-20-12-14-22-46(44)49/h10-15,17-22,32-37,49,52-53H,16,23-31,38-40H2,1-9H3,(H,72,73)/b17-10+,18-15+/t52-,53-/m0/s1
InChIKeyFBXVAJLJDDFOBS-ONNGTJHZSA-N
XLogP10.99
TPSA177.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.48
LogP ≤ 510.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The IUPAC name of [(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid (CID 90407941) is [(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid.
What is the SMILES notation for [(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The canonical SMILES for [(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid is C/C=C/C1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(/C=C/CN(CC6c7ccccc7-c7ccccc76)C(=O)O)C[C@H]4C(=O)N5COCC[Si](C)(C)C)cc3N(COCC[Si](C)(C)C)C(=O)[C@@H]2C1.
What is the InChIKey of [(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid?
The InChIKey is FBXVAJLJDDFOBS-ONNGTJHZSA-N. The full InChI is InChI=1S/C62H75N5O12Si2/c1-10-17-41-30-52-60(70)66(39-76-26-28-80(4,5)6)50-34-56(54(74-2)32-47(50)58(68)64(52)36-41)78-24-16-25-79-57-35-51-48(33-55(57)75-3)59(69)65-37-42(31-53(65)61(71)67(51)40-77-27-29-81(7,8)9)18-15-23-63(62(72)73)38-49-45-21-13-11-19-43(45)44-20-12-14-22-46(44)49/h10-15,17-22,32-37,49,52-53H,16,23-31,38-40H2,1-9H3,(H,72,73)/b17-10+,18-15+/t52-,53-/m0/s1.
What are the key properties of [(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid?
[(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid has a molecular weight of 1138.48 g/mol, XLogP of 10.99, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(6aS)-3-[3-[[(6aS)-2-methoxy-6,11-dioxo-8-[(E)-prop-1-enyl]-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enyl]-(9H-fluoren-9-ylmethyl)carbamic acid is sourced from PubChem (CID 90407941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).