bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate

C34H39N3O12 — CID 58757608

IUPACbis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate
SMILESC=CCOC(=O)CC[C@H](NC(=O)Oc1ccc(COC(=O)N2c3cc(OC)c(OC)cc3C(=O)N3CCC[C@H]3[C@@H]2O)cc1)C(=O)OCC=C
InChIInChI=1S/C34H39N3O12/c1-5-16-46-29(38)14-13-24(32(41)47-17-6-2)35-33(42)49-22-11-9-21(10-12-22)20-48-34(43)37-26-19-28(45-4)27(44-3)18-23(26)30(39)36-15-7-8-25(36)31(37)40/h5-6,9-12,18-19,24-25,31,40H,1-2,7-8,13-17,20H2,3-4H3,(H,35,42)/t24-,25-,31-/m0/s1
InChIKeyCGLOIFJEBQNVAY-WBXFWKJNSA-N
MW681.69 g/mol
LogP3.48
Rot. Bonds14

About bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate

bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate (PubChem CID 58757608) has the molecular formula C34H39N3O12 and a molecular weight of 681.69 g/mol. Its IUPAC name is bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate
PubChem CID58757608
Molecular FormulaC34H39N3O12
Molecular Weight681.69 g/mol
Exact Mass681.25
IUPAC Namebis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate
SMILESC=CCOC(=O)CC[C@H](NC(=O)Oc1ccc(COC(=O)N2c3cc(OC)c(OC)cc3C(=O)N3CCC[C@H]3[C@@H]2O)cc1)C(=O)OCC=C
InChIInChI=1S/C34H39N3O12/c1-5-16-46-29(38)14-13-24(32(41)47-17-6-2)35-33(42)49-22-11-9-21(10-12-22)20-48-34(43)37-26-19-28(45-4)27(44-3)18-23(26)30(39)36-15-7-8-25(36)31(37)40/h5-6,9-12,18-19,24-25,31,40H,1-2,7-8,13-17,20H2,3-4H3,(H,35,42)/t24-,25-,31-/m0/s1
InChIKeyCGLOIFJEBQNVAY-WBXFWKJNSA-N
XLogP3.48
TPSA179.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.69
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate?
The IUPAC name of bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate (CID 58757608) is bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate.
What is the SMILES notation for bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate?
The canonical SMILES for bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate is C=CCOC(=O)CC[C@H](NC(=O)Oc1ccc(COC(=O)N2c3cc(OC)c(OC)cc3C(=O)N3CCC[C@H]3[C@@H]2O)cc1)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate?
The InChIKey is CGLOIFJEBQNVAY-WBXFWKJNSA-N. The full InChI is InChI=1S/C34H39N3O12/c1-5-16-46-29(38)14-13-24(32(41)47-17-6-2)35-33(42)49-22-11-9-21(10-12-22)20-48-34(43)37-26-19-28(45-4)27(44-3)18-23(26)30(39)36-15-7-8-25(36)31(37)40/h5-6,9-12,18-19,24-25,31,40H,1-2,7-8,13-17,20H2,3-4H3,(H,35,42)/t24-,25-,31-/m0/s1.
What are the key properties of bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate?
bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate has a molecular weight of 681.69 g/mol, XLogP of 3.48, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (2S)-2-[[4-[[(6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenoxy]carbonylamino]pentanedioate is sourced from PubChem (CID 58757608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).