(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide

C22H33N3O6 — CID 67327397

IUPAC(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide
SMILESCO[C@@H](C(=O)NC1CNc2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C22H33N3O6/c1-22(2,3)11-10-16(26)17(27)18(28)19(31-5)20(29)24-14-12-23-13-8-6-7-9-15(13)25(4)21(14)30/h6-11,14,16-19,23,26-28H,12H2,1-5H3,(H,24,29)/t14?,16-,17+,18-,19-/m1/s1
InChIKeySFLFQPACVFCECV-MSEHENTLSA-N
MW435.52 g/mol
LogP0.26
Rot. Bonds7

About (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide

(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide (PubChem CID 67327397) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide
PubChem CID67327397
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide
SMILESCO[C@@H](C(=O)NC1CNc2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C22H33N3O6/c1-22(2,3)11-10-16(26)17(27)18(28)19(31-5)20(29)24-14-12-23-13-8-6-7-9-15(13)25(4)21(14)30/h6-11,14,16-19,23,26-28H,12H2,1-5H3,(H,24,29)/t14?,16-,17+,18-,19-/m1/s1
InChIKeySFLFQPACVFCECV-MSEHENTLSA-N
XLogP0.26
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide?
The IUPAC name of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide (CID 67327397) is (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide.
What is the SMILES notation for (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide?
The canonical SMILES for (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide is CO[C@@H](C(=O)NC1CNc2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C.
What is the InChIKey of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide?
The InChIKey is SFLFQPACVFCECV-MSEHENTLSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-22(2,3)11-10-16(26)17(27)18(28)19(31-5)20(29)24-14-12-23-13-8-6-7-9-15(13)25(4)21(14)30/h6-11,14,16-19,23,26-28H,12H2,1-5H3,(H,24,29)/t14?,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide?
(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide has a molecular weight of 435.52 g/mol, XLogP of 0.26, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide is sourced from PubChem (CID 67327397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).