1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide

C32H41N5O3S — CID 135350798

About 1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide

1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide (PubChem CID 135350798) has the molecular formula C32H41N5O3S and a molecular weight of 575.78 g/mol. Its IUPAC name is 1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide
• PubChem CID: 135350798
• Molecular Formula: C32H41N5O3S
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.29
• IUPAC Name: 1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide
• SMILES: CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)C1=CCCN(C)C1)Cc1ccccc1
• InChI: InChI=1S/C32H41N5O3S/c1-5-29(38)35-27(18-30-36-26-14-13-23(21(2)3)17-28(26)41-30)32(40)34-25(16-22-10-7-6-8-11-22)19-33-31(39)24-12-9-15-37(4)20-24/h6-8,10-14,17,21,25,27H,5,9,15-16,18-20H2,1-4H3,(H,33,39)(H,34,40)(H,35,38)/t25-,27-/m0/s1
• InChIKey: TZLBRSDURJZIQX-BDYUSTAISA-N
• XLogP: 3.96
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide?

The IUPAC name of 1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide (CID 135350798) is 1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide.

What is the SMILES notation for 1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide?

The canonical SMILES for 1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide is CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)C1=CCCN(C)C1)Cc1ccccc1.

What is the InChIKey of 1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide?

The InChIKey is TZLBRSDURJZIQX-BDYUSTAISA-N. The full InChI is InChI=1S/C32H41N5O3S/c1-5-29(38)35-27(18-30-36-26-14-13-23(21(2)3)17-28(26)41-30)32(40)34-25(16-22-10-7-6-8-11-22)19-33-31(39)24-12-9-15-37(4)20-24/h6-8,10-14,17,21,25,27H,5,9,15-16,18-20H2,1-4H3,(H,33,39)(H,34,40)(H,35,38)/t25-,27-/m0/s1.

What are the key properties of 1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide?

1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide has a molecular weight of 575.78 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(2S)-3-phenyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-3,6-dihydro-2H-pyridine-5-carboxamide is sourced from PubChem (CID 135350798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).