(2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C21H27N7O5S — CID 70295034

About (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 70295034) has the molecular formula C21H27N7O5S and a molecular weight of 489.56 g/mol. Its IUPAC name is (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 70295034
• Molecular Formula: C21H27N7O5S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.18
• IUPAC Name: (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(N[C@@H](CNC(=O)c1nnc(CCCCNC2=NCCN2)s1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C21H27N7O5S/c29-17(18-28-27-16(34-18)8-4-5-9-22-20-23-10-11-24-20)25-12-15(19(30)31)26-21(32)33-13-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,25,29)(H,26,32)(H,30,31)(H2,22,23,24)/t15-/m0/s1
• InChIKey: WDKNWKVXSVEFHQ-HNNXBMFYSA-N
• XLogP: 0.52
• TPSA: 166.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 70295034) is (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](CNC(=O)c1nnc(CCCCNC2=NCCN2)s1)C(=O)O)OCc1ccccc1.

What is the InChIKey of (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is WDKNWKVXSVEFHQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N7O5S/c29-17(18-28-27-16(34-18)8-4-5-9-22-20-23-10-11-24-20)25-12-15(19(30)31)26-21(32)33-13-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,25,29)(H,26,32)(H,30,31)(H2,22,23,24)/t15-/m0/s1.

What are the key properties of (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

(2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 489.56 g/mol, XLogP of 0.52, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70295034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).