3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide

C25H36N6O3S — CID 66967249

About 3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide

3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide (PubChem CID 66967249) has the molecular formula C25H36N6O3S and a molecular weight of 500.67 g/mol. Its IUPAC name is 3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide.

Molecular Properties

• Compound Name: 3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide
• PubChem CID: 66967249
• Molecular Formula: C25H36N6O3S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.26
• IUPAC Name: 3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C(C)C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C25H36N6O3S/c1-15(22(32)29-25-21(30-31-35-25)19-13-9-6-10-14-19)16(2)27-24(34)20(18-11-7-5-8-12-18)28-23(33)17(3)26-4/h6,9-10,13-18,20,26H,5,7-8,11-12H2,1-4H3,(H,27,34)(H,28,33)(H,29,32)/t15?,16?,17-,20-/m0/s1
• InChIKey: SLCCDXQPVYPGDN-TXTJOAKRSA-N
• XLogP: 2.96
• TPSA: 125.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide?

The IUPAC name of 3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide (CID 66967249) is 3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide.

What is the SMILES notation for 3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide?

The canonical SMILES for 3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C(C)C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.

What is the InChIKey of 3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide?

The InChIKey is SLCCDXQPVYPGDN-TXTJOAKRSA-N. The full InChI is InChI=1S/C25H36N6O3S/c1-15(22(32)29-25-21(30-31-35-25)19-13-9-6-10-14-19)16(2)27-24(34)20(18-11-7-5-8-12-18)28-23(33)17(3)26-4/h6,9-10,13-18,20,26H,5,7-8,11-12H2,1-4H3,(H,27,34)(H,28,33)(H,29,32)/t15?,16?,17-,20-/m0/s1.

What are the key properties of 3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide?

3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide has a molecular weight of 500.67 g/mol, XLogP of 2.96, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]amino]-2-methyl-N-(4-phenylthiadiazol-5-yl)butanamide is sourced from PubChem (CID 66967249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).