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

C23H35N3O6 — CID 147422990

IUPAC(E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
SMILESCO[C@H](C(=O)NC1CN(C)c2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIInChI=1S/C23H35N3O6/c1-23(2,3)12-11-17(27)18(28)19(29)20(32-6)21(30)24-14-13-25(4)15-9-7-8-10-16(15)26(5)22(14)31/h7-12,14,17-20,27-29H,13H2,1-6H3,(H,24,30)/b12-11+/t14?,17-,18+,19-,20+/m1/s1
InChIKeyDSWAGFQURUYOPE-GUIMXTOVSA-N
MW449.55 g/mol
LogP0.28
Rot. Bonds7

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

(E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (PubChem CID 147422990) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is (E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide.

Molecular Properties

Compound Name(E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
PubChem CID147422990
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name(E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
SMILESCO[C@H](C(=O)NC1CN(C)c2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIInChI=1S/C23H35N3O6/c1-23(2,3)12-11-17(27)18(28)19(29)20(32-6)21(30)24-14-13-25(4)15-9-7-8-10-16(15)26(5)22(14)31/h7-12,14,17-20,27-29H,13H2,1-6H3,(H,24,30)/b12-11+/t14?,17-,18+,19-,20+/m1/s1
InChIKeyDSWAGFQURUYOPE-GUIMXTOVSA-N
XLogP0.28
TPSA122.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-9-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl)non-6-enamide
CID 91259802
(2R,3R,4S,5R)-7-(2-bromophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide
CID 67328346
(2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide
CID 67329120
(2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide
CID 91019386
7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]hept-6-enamide
CID 142697711
(2R,3R,4S,5R)-7-(2-fluorophenyl)-3,4,5-trihydroxy-2-methoxy-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]hept-6-enamide
CID 67242364
(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S,6S)-1-methyl-2-oxo-6-tetradecoxyazepan-3-yl]non-6-enamide
CID 59716387
[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 2-phenylacetate
CID 11027574
(E,2R,3S,4S,5R)-3,4,5-trihydroxy-2,8,8-trimethyl-N-(4-oxo-5-propyl-2,3-dihydro-1,5-benzoxazepin-3-yl)non-6-enamide
CID 143582537
tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate
CID 90953411
(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(4-oxo-6-phosphanyloxy-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)non-6-enamide
CID 90948248

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The IUPAC name of (E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (CID 147422990) is (E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide.
What is the SMILES notation for (E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The canonical SMILES for (E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide is CO[C@H](C(=O)NC1CN(C)c2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C.
What is the InChIKey of (E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The InChIKey is DSWAGFQURUYOPE-GUIMXTOVSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-23(2,3)12-11-17(27)18(28)19(29)20(32-6)21(30)24-14-13-25(4)15-9-7-8-10-16(15)26(5)22(14)31/h7-12,14,17-20,27-29H,13H2,1-6H3,(H,24,30)/b12-11+/t14?,17-,18+,19-,20+/m1/s1.
What are the key properties of (E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
(E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide has a molecular weight of 449.55 g/mol, XLogP of 0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide is sourced from PubChem (CID 147422990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).