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

C23H28F3N7O7S — CID 131722190

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

(2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 131722190) has the molecular formula C23H28F3N7O7S and a molecular weight of 603.58 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid
• PubChem CID: 131722190
• Molecular Formula: C23H28F3N7O7S
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.17
• 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;2,2,2-trifluoroacetic acid
• SMILES: O=C(N[C@@H](CNC(=O)c1nnc(CCCCNC2=NCCN2)s1)C(=O)O)OCc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27N7O5S.C2HF3O2/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;3-2(4,5)1(6)7/h1-3,6-7,15H,4-5,8-13H2,(H,25,29)(H,26,32)(H,30,31)(H2,22,23,24);(H,6,7)/t15-;/m0./s1
• InChIKey: JOZYSCSZCNBNCW-RSAXXLAASA-N
• XLogP: 1.15
• TPSA: 204.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (CID 131722190) is (2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid is O=C(N[C@@H](CNC(=O)c1nnc(CCCCNC2=NCCN2)s1)C(=O)O)OCc1ccccc1.O=C(O)C(F)(F)F.

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;2,2,2-trifluoroacetic acid?

The InChIKey is JOZYSCSZCNBNCW-RSAXXLAASA-N. The full InChI is InChI=1S/C21H27N7O5S.C2HF3O2/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;3-2(4,5)1(6)7/h1-3,6-7,15H,4-5,8-13H2,(H,25,29)(H,26,32)(H,30,31)(H2,22,23,24);(H,6,7)/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;2,2,2-trifluoroacetic acid?

(2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 603.58 g/mol, XLogP of 1.15, 12 rotatable bonds, 6 hydrogen bond donors, and 11 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131722190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).