(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

C23H32N2O7 — CID 67329120

IUPAC(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
SMILESCO[C@@H](C(=O)N[C@H]1COc2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC1CCCC1
InChIInChI=1S/C23H32N2O7/c1-25-16-9-5-6-10-18(16)32-13-15(23(25)30)24-22(29)21(31-2)20(28)19(27)17(26)12-11-14-7-3-4-8-14/h5-6,9-12,14-15,17,19-21,26-28H,3-4,7-8,13H2,1-2H3,(H,24,29)/t15-,17+,19-,20+,21+/m0/s1
InChIKeyBBVNAGUFRQMUIW-UJQREPKNSA-N
MW448.52 g/mol
LogP0.37
Rot. Bonds8

About (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

(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 (PubChem CID 67329120) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67329120
Molecular FormulaC23H32N2O7
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC Name(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
SMILESCO[C@@H](C(=O)N[C@H]1COc2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC1CCCC1
InChIInChI=1S/C23H32N2O7/c1-25-16-9-5-6-10-18(16)32-13-15(23(25)30)24-22(29)21(31-2)20(28)19(27)17(26)12-11-14-7-3-4-8-14/h5-6,9-12,14-15,17,19-21,26-28H,3-4,7-8,13H2,1-2H3,(H,24,29)/t15-,17+,19-,20+,21+/m0/s1
InChIKeyBBVNAGUFRQMUIW-UJQREPKNSA-N
XLogP0.37
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H](C(=O)N[C@H]1COc2ccccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC1CCCC1.
What is the InChIKey of (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?
The InChIKey is BBVNAGUFRQMUIW-UJQREPKNSA-N. The full InChI is InChI=1S/C23H32N2O7/c1-25-16-9-5-6-10-18(16)32-13-15(23(25)30)24-22(29)21(31-2)20(28)19(27)17(26)12-11-14-7-3-4-8-14/h5-6,9-12,14-15,17,19-21,26-28H,3-4,7-8,13H2,1-2H3,(H,24,29)/t15-,17+,19-,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.52 g/mol, XLogP of 0.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67329120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).