(2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide

C22H28ClF3N2O6S — CID 67243528

IUPAC(2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1CSc2c(Cl)cc(C(F)(F)F)cc2NC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C22H28ClF3N2O6S/c1-21(2,3)6-5-14(29)15(30)16(31)17(34-4)20(33)28-13-9-35-18-11(23)7-10(22(24,25)26)8-12(18)27-19(13)32/h5-8,13-17,29-31H,9H2,1-4H3,(H,27,32)(H,28,33)/t13-,14+,15-,16+,17+/m0/s1
InChIKeyXGHHODHXADEABY-DMRKSPOLSA-N
MW540.99 g/mol
LogP2.59
Rot. Bonds7

About (2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide

(2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (PubChem CID 67243528) has the molecular formula C22H28ClF3N2O6S and a molecular weight of 540.99 g/mol. Its IUPAC name is (2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
PubChem CID67243528
Molecular FormulaC22H28ClF3N2O6S
Molecular Weight540.99 g/mol
Exact Mass540.13
IUPAC Name(2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1CSc2c(Cl)cc(C(F)(F)F)cc2NC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C22H28ClF3N2O6S/c1-21(2,3)6-5-14(29)15(30)16(31)17(34-4)20(33)28-13-9-35-18-11(23)7-10(22(24,25)26)8-12(18)27-19(13)32/h5-8,13-17,29-31H,9H2,1-4H3,(H,27,32)(H,28,33)/t13-,14+,15-,16+,17+/m0/s1
InChIKeyXGHHODHXADEABY-DMRKSPOLSA-N
XLogP2.59
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.99
LogP ≤ 52.59
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)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The IUPAC name of (2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (CID 67243528) is (2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide.
What is the SMILES notation for (2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The canonical SMILES for (2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide is CO[C@@H](C(=O)N[C@H]1CSc2c(Cl)cc(C(F)(F)F)cc2NC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C.
What is the InChIKey of (2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The InChIKey is XGHHODHXADEABY-DMRKSPOLSA-N. The full InChI is InChI=1S/C22H28ClF3N2O6S/c1-21(2,3)6-5-14(29)15(30)16(31)17(34-4)20(33)28-13-9-35-18-11(23)7-10(22(24,25)26)8-12(18)27-19(13)32/h5-8,13-17,29-31H,9H2,1-4H3,(H,27,32)(H,28,33)/t13-,14+,15-,16+,17+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
(2R,3R,4S,5R)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide has a molecular weight of 540.99 g/mol, XLogP of 2.59, 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)-N-[(3R)-9-chloro-4-oxo-7-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide is sourced from PubChem (CID 67243528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).