[2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate

C27H35F3N4O10S2 — CID 134212968

About [2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate

[2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate (PubChem CID 134212968) has the molecular formula C27H35F3N4O10S2 and a molecular weight of 696.72 g/mol. Its IUPAC name is [2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

• Compound Name: [2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate
• PubChem CID: 134212968
• Molecular Formula: C27H35F3N4O10S2
• Molecular Weight: 696.72 g/mol
• Exact Mass: 696.17
• IUPAC Name: [2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate
• SMILES: COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)NC(Cc1ccccc1)C(=O)C(C)(O)COS(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C27H35F3N4O10S2/c1-16-31-11-21(45-16)25(38)34-20(13-43-4)24(37)33-19(12-42-3)23(36)32-18(10-17-8-6-5-7-9-17)22(35)26(2,39)14-44-46(40,41)15-27(28,29)30/h5-9,11,18-20,39H,10,12-15H2,1-4H3,(H,32,36)(H,33,37)(H,34,38)/t18?,19-,20-,26?/m0/s1
• InChIKey: FRGIWKSKLGNOJI-QQRXLBKDSA-N
• XLogP: 0.28
• TPSA: 199.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.72
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate?

The IUPAC name of [2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate (CID 134212968) is [2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate.

What is the SMILES notation for [2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate?

The canonical SMILES for [2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate is COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)NC(Cc1ccccc1)C(=O)C(C)(O)COS(=O)(=O)CC(F)(F)F.

What is the InChIKey of [2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate?

The InChIKey is FRGIWKSKLGNOJI-QQRXLBKDSA-N. The full InChI is InChI=1S/C27H35F3N4O10S2/c1-16-31-11-21(45-16)25(38)34-20(13-43-4)24(37)33-19(12-42-3)23(36)32-18(10-17-8-6-5-7-9-17)22(35)26(2,39)14-44-46(40,41)15-27(28,29)30/h5-9,11,18-20,39H,10,12-15H2,1-4H3,(H,32,36)(H,33,37)(H,34,38)/t18?,19-,20-,26?/m0/s1.

What are the key properties of [2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate?

[2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate has a molecular weight of 696.72 g/mol, XLogP of 0.28, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-5-phenylpentyl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 134212968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).