(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

C28H36N2O6S — CID 91259802

IUPAC(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
SMILESCO[C@@H](C(=O)NC1CSc2c(-c3ccccc3)cccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C28H36N2O6S/c1-28(2,3)15-14-21(31)22(32)23(33)24(36-5)26(34)29-19-16-37-25-18(17-10-7-6-8-11-17)12-9-13-20(25)30(4)27(19)35/h6-15,19,21-24,31-33H,16H2,1-5H3,(H,29,34)/t19?,21-,22+,23-,24-/m1/s1
InChIKeyBNJSXLCVQCYJEJ-WZNAITLGSA-N
MW528.67 g/mol
LogP2.61
Rot. Bonds8

About (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

(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 (PubChem CID 91259802) has the molecular formula C28H36N2O6S and a molecular weight of 528.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91259802
Molecular FormulaC28H36N2O6S
Molecular Weight528.67 g/mol
Exact Mass528.23
IUPAC Name(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
SMILESCO[C@@H](C(=O)NC1CSc2c(-c3ccccc3)cccc2N(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C28H36N2O6S/c1-28(2,3)15-14-21(31)22(32)23(33)24(36-5)26(34)29-19-16-37-25-18(17-10-7-6-8-11-17)12-9-13-20(25)30(4)27(19)35/h6-15,19,21-24,31-33H,16H2,1-5H3,(H,29,34)/t19?,21-,22+,23-,24-/m1/s1
InChIKeyBNJSXLCVQCYJEJ-WZNAITLGSA-N
XLogP2.61
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.67
LogP ≤ 52.61
H-Bond Donors ≤ 54
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-9-phenyl-2,3-dihydro-1,5-benzothiazepin-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-9-phenyl-2,3-dihydro-1,5-benzothiazepin-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-9-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl)non-6-enamide (CID 91259802) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H](C(=O)NC1CSc2c(-c3ccccc3)cccc2N(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-9-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl)non-6-enamide?
The InChIKey is BNJSXLCVQCYJEJ-WZNAITLGSA-N. The full InChI is InChI=1S/C28H36N2O6S/c1-28(2,3)15-14-21(31)22(32)23(33)24(36-5)26(34)29-19-16-37-25-18(17-10-7-6-8-11-17)12-9-13-20(25)30(4)27(19)35/h6-15,19,21-24,31-33H,16H2,1-5H3,(H,29,34)/t19?,21-,22+,23-,24-/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-9-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl)non-6-enamide?
(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 has a molecular weight of 528.67 g/mol, XLogP of 2.61, 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)-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 is sourced from PubChem (CID 91259802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).