(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

C39H54F4N4O8S — CID 130343299

About (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 130343299) has the molecular formula C39H54F4N4O8S and a molecular weight of 814.94 g/mol. Its IUPAC name is (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 130343299
• Molecular Formula: C39H54F4N4O8S
• Molecular Weight: 814.94 g/mol
• Exact Mass: 814.36
• IUPAC Name: (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
• SMILES: C=CCc1c(F)c(F)c(F)c(OC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)[C@@H](C)CC)OC(C)=O)n2)c1F
• InChI: InChI=1S/C39H54F4N4O8S/c1-14-16-23-27(40)29(42)30(43)33(28(23)41)54-37(51)24-18-56-35(44-24)26(53-22(8)48)17-25(19(3)4)46(12)36(50)31(21(7)15-2)45-34(49)32(20(5)6)47(13)38(52)55-39(9,10)11/h14,18-21,25-26,31-32H,1,15-17H2,2-13H3,(H,45,49)/t21-,25+,26+,31-,32+/m0/s1
• InChIKey: LUBPMSFAARPIMJ-CTWLGZRGSA-N
• XLogP: 7.55
• TPSA: 144.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.94
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 130343299) is (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is C=CCc1c(F)c(F)c(F)c(OC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)[C@@H](C)CC)OC(C)=O)n2)c1F.

What is the InChIKey of (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is LUBPMSFAARPIMJ-CTWLGZRGSA-N. The full InChI is InChI=1S/C39H54F4N4O8S/c1-14-16-23-27(40)29(42)30(43)33(28(23)41)54-37(51)24-18-56-35(44-24)26(53-22(8)48)17-25(19(3)4)46(12)36(50)31(21(7)15-2)45-34(49)32(20(5)6)47(13)38(52)55-39(9,10)11/h14,18-21,25-26,31-32H,1,15-17H2,2-13H3,(H,45,49)/t21-,25+,26+,31-,32+/m0/s1.

What are the key properties of (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 814.94 g/mol, XLogP of 7.55, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 130343299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).