(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

C24H36N2O6 — CID 143582537

IUPAC(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
SMILESCCCN1C(=O)C(NC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)COc2ccccc21
InChIInChI=1S/C24H36N2O6/c1-6-13-26-17-9-7-8-10-19(17)32-14-16(23(26)31)25-22(30)15(2)20(28)21(29)18(27)11-12-24(3,4)5/h7-12,15-16,18,20-21,27-29H,6,13-14H2,1-5H3,(H,25,30)/b12-11+/t15-,16?,18-,20+,21+/m1/s1
InChIKeyCIWUCBHLIRWCKT-IMBZFKSPSA-N
MW448.56 g/mol
LogP1.63
Rot. Bonds8

About (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

(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 (PubChem CID 143582537) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143582537
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Name(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
SMILESCCCN1C(=O)C(NC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)COc2ccccc21
InChIInChI=1S/C24H36N2O6/c1-6-13-26-17-9-7-8-10-19(17)32-14-16(23(26)31)25-22(30)15(2)20(28)21(29)18(27)11-12-24(3,4)5/h7-12,15-16,18,20-21,27-29H,6,13-14H2,1-5H3,(H,25,30)/b12-11+/t15-,16?,18-,20+,21+/m1/s1
InChIKeyCIWUCBHLIRWCKT-IMBZFKSPSA-N
XLogP1.63
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(2S,3S,5S)-5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-hydroxy-1-[4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-ium-1-yl]-6-methylheptan-2-yl]azanium
CID 72200731
(2S)-2-(methylamino)-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide
CID 90060715
(2S)-2-amino-N-[(3S)-4-oxo-5-propan-2-ylspiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]propanamide
CID 118582224
(2s,4s,5s)-5-Amino-N-(3-Amino-2,2-Dimethyl-3-Oxopropyl)-4-Hydroxy-6-{4-[2-(3-Methoxypropoxy)phenyl]-3-Oxopiperazin-1-Yl}-2-(Propan-2-Yl)hexanamide
CID 57519701
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-methoxyacetamide
CID 40778209
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 40778215
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide
CID 40778219
N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 11525943
N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide
CID 11582939
N-[(2R,3S)-7-fluoro-5-(2-hydroxyethyl)-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 11620278
7-Amino-2-fluoro-6-(2-hydroxy-ethyl)-6,7-dihydro-9H-5-oxa-9-aza-benzocyclohepten-8-one
CID 21091436
N-[(2S,3R)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
CID 21091494

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN1C(=O)C(NC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)COc2ccccc21.
What is the InChIKey of (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?
The InChIKey is CIWUCBHLIRWCKT-IMBZFKSPSA-N. The full InChI is InChI=1S/C24H36N2O6/c1-6-13-26-17-9-7-8-10-19(17)32-14-16(23(26)31)25-22(30)15(2)20(28)21(29)18(27)11-12-24(3,4)5/h7-12,15-16,18,20-21,27-29H,6,13-14H2,1-5H3,(H,25,30)/b12-11+/t15-,16?,18-,20+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.56 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143582537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).