(2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid

C26H30N4O5S2 — CID 139791302

About (2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid

(2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 139791302) has the molecular formula C26H30N4O5S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 139791302
• Molecular Formula: C26H30N4O5S2
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.17
• IUPAC Name: (2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)C2CCN[C@H]2C(=O)O)C1
• InChI: InChI=1S/C26H30N4O5S2/c1-26(2)13-15-6-5-9-20(22(15)28-14-26)37(34,35)30-18(24(31)16-10-11-27-23(16)25(32)33)12-21-29-17-7-3-4-8-19(17)36-21/h3-9,16,18,23,27-28,30H,10-14H2,1-2H3,(H,32,33)/t16?,18-,23+/m0/s1
• InChIKey: FHVPJDHJNVPDCA-ZYTBWDKESA-N
• XLogP: 2.81
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid (CID 139791302) is (2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid is CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)C2CCN[C@H]2C(=O)O)C1.

What is the InChIKey of (2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is FHVPJDHJNVPDCA-ZYTBWDKESA-N. The full InChI is InChI=1S/C26H30N4O5S2/c1-26(2)13-15-6-5-9-20(22(15)28-14-26)37(34,35)30-18(24(31)16-10-11-27-23(16)25(32)33)12-21-29-17-7-3-4-8-19(17)36-21/h3-9,16,18,23,27-28,30H,10-14H2,1-2H3,(H,32,33)/t16?,18-,23+/m0/s1.

What are the key properties of (2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid?

(2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 542.68 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139791302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).