(3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C27H38F3N3O6S — CID 67332563

IUPAC(3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOCCCCN1C(=O)C(C)(COC)Sc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C27H38F3N3O6S/c1-17(2)33(18-9-8-10-31(15-18)25(36)37)23(34)19-13-21-22(14-20(19)27(28,29)30)40-26(3,16-39-5)24(35)32(21)11-6-7-12-38-4/h13-14,17-18H,6-12,15-16H2,1-5H3,(H,36,37)/t18-,26?/m1/s1
InChIKeyZCXKFBPUWPCMOT-QOBPCVTDSA-N
MW589.68 g/mol
LogP4.97
Rot. Bonds10

About (3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67332563) has the molecular formula C27H38F3N3O6S and a molecular weight of 589.68 g/mol. Its IUPAC name is (3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67332563
Molecular FormulaC27H38F3N3O6S
Molecular Weight589.68 g/mol
Exact Mass589.24
IUPAC Name(3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOCCCCN1C(=O)C(C)(COC)Sc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C27H38F3N3O6S/c1-17(2)33(18-9-8-10-31(15-18)25(36)37)23(34)19-13-21-22(14-20(19)27(28,29)30)40-26(3,16-39-5)24(35)32(21)11-6-7-12-38-4/h13-14,17-18H,6-12,15-16H2,1-5H3,(H,36,37)/t18-,26?/m1/s1
InChIKeyZCXKFBPUWPCMOT-QOBPCVTDSA-N
XLogP4.97
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.68
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67332563) is (3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is COCCCCN1C(=O)C(C)(COC)Sc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21.
What is the InChIKey of (3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is ZCXKFBPUWPCMOT-QOBPCVTDSA-N. The full InChI is InChI=1S/C27H38F3N3O6S/c1-17(2)33(18-9-8-10-31(15-18)25(36)37)23(34)19-13-21-22(14-20(19)27(28,29)30)40-26(3,16-39-5)24(35)32(21)11-6-7-12-38-4/h13-14,17-18H,6-12,15-16H2,1-5H3,(H,36,37)/t18-,26?/m1/s1.
What are the key properties of (3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 589.68 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67332563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).