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

C31H36ClN3O3S — CID 149408558

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

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide (PubChem CID 149408558) has the molecular formula C31H36ClN3O3S and a molecular weight of 566.17 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide
• PubChem CID: 149408558
• Molecular Formula: C31H36ClN3O3S
• Molecular Weight: 566.17 g/mol
• Exact Mass: 565.22
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide
• SMILES: CCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)C1=CCCN(C)C1)Cc1ccccc1
• InChI: InChI=1S/C31H36ClN3O3S/c1-3-26(36)17-23(18-30-34-27-13-11-24(32)19-29(27)39-30)31(38)33-25(16-21-8-5-4-6-9-21)12-14-28(37)22-10-7-15-35(2)20-22/h4-6,8-11,13,19,23,25H,3,7,12,14-18,20H2,1-2H3,(H,33,38)/t23-,25+/m0/s1
• InChIKey: YQUARQKJXNEAAX-UKILVPOCSA-N
• XLogP: 5.82
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.17
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide (CID 149408558) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide.

What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide?

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide is CCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)C1=CCCN(C)C1)Cc1ccccc1.

What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide?

The InChIKey is YQUARQKJXNEAAX-UKILVPOCSA-N. The full InChI is InChI=1S/C31H36ClN3O3S/c1-3-26(36)17-23(18-30-34-27-13-11-24(32)19-29(27)39-30)31(38)33-25(16-21-8-5-4-6-9-21)12-14-28(37)22-10-7-15-35(2)20-22/h4-6,8-11,13,19,23,25H,3,7,12,14-18,20H2,1-2H3,(H,33,38)/t23-,25+/m0/s1.

What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide?

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide has a molecular weight of 566.17 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-oxo-1-phenylpentan-2-yl]-4-oxohexanamide is sourced from PubChem (CID 149408558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).