5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

C28H34N2O6 — CID 90145940

IUPAC5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESC/C(=C\CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCC1OC1(C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C28H34N2O6/c1-16(8-9-23-28(4,36-23)12-10-22-27(2,3)35-22)11-13-30-19-14-17(31)15-21(33)25(19)29-24-18(26(30)34)6-5-7-20(24)32/h5-7,11,14-15,22-23,29,31-33H,8-10,12-13H2,1-4H3/b16-11+/t22-,23?,28?/m0/s1
InChIKeyVSECBJZKLTXQJP-SUZDONBWSA-N
MW494.59 g/mol
LogP5.35
Rot. Bonds8

About 5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 90145940) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID90145940
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESC/C(=C\CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCC1OC1(C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C28H34N2O6/c1-16(8-9-23-28(4,36-23)12-10-22-27(2,3)35-22)11-13-30-19-14-17(31)15-21(33)25(19)29-24-18(26(30)34)6-5-7-20(24)32/h5-7,11,14-15,22-23,29,31-33H,8-10,12-13H2,1-4H3/b16-11+/t22-,23?,28?/m0/s1
InChIKeyVSECBJZKLTXQJP-SUZDONBWSA-N
XLogP5.35
TPSA118.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (CID 90145940) is 5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is C/C(=C\CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCC1OC1(C)CC[C@@H]1OC1(C)C.
What is the InChIKey of 5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is VSECBJZKLTXQJP-SUZDONBWSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-16(8-9-23-28(4,36-23)12-10-22-27(2,3)35-22)11-13-30-19-14-17(31)15-21(33)25(19)29-24-18(26(30)34)6-5-7-20(24)32/h5-7,11,14-15,22-23,29,31-33H,8-10,12-13H2,1-4H3/b16-11+/t22-,23?,28?/m0/s1.
What are the key properties of 5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 494.59 g/mol, XLogP of 5.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-5-[3-[2-[(2S)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 90145940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).