(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide

C26H28Cl2N2O3S — CID 157199824

IUPAC(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)CCl)Cc1ccccc1
InChIInChI=1S/C26H28Cl2N2O3S/c1-2-21(31)13-18(14-25-30-23-11-8-19(28)15-24(23)34-25)26(33)29-20(9-10-22(32)16-27)12-17-6-4-3-5-7-17/h3-8,11,15,18,20H,2,9-10,12-14,16H2,1H3,(H,29,33)/t18-,20+/m0/s1
InChIKeyYTJKSCOAPWFOJG-AZUAARDMSA-N
MW519.49 g/mol
LogP5.79
Rot. Bonds13

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide (PubChem CID 157199824) has the molecular formula C26H28Cl2N2O3S and a molecular weight of 519.49 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide
PubChem CID157199824
Molecular FormulaC26H28Cl2N2O3S
Molecular Weight519.49 g/mol
Exact Mass518.12
IUPAC Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)CCl)Cc1ccccc1
InChIInChI=1S/C26H28Cl2N2O3S/c1-2-21(31)13-18(14-25-30-23-11-8-19(28)15-24(23)34-25)26(33)29-20(9-10-22(32)16-27)12-17-6-4-3-5-7-17/h3-8,11,15,18,20H,2,9-10,12-14,16H2,1H3,(H,29,33)/t18-,20+/m0/s1
InChIKeyYTJKSCOAPWFOJG-AZUAARDMSA-N
XLogP5.79
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide?
The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide (CID 157199824) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide is CCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)CCl)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide?
The InChIKey is YTJKSCOAPWFOJG-AZUAARDMSA-N. The full InChI is InChI=1S/C26H28Cl2N2O3S/c1-2-21(31)13-18(14-25-30-23-11-8-19(28)15-24(23)34-25)26(33)29-20(9-10-22(32)16-27)12-17-6-4-3-5-7-17/h3-8,11,15,18,20H,2,9-10,12-14,16H2,1H3,(H,29,33)/t18-,20+/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide?
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide has a molecular weight of 519.49 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-chloro-5-oxo-1-phenylhexan-2-yl]-4-oxohexanamide is sourced from PubChem (CID 157199824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).