(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate

C43H61F5N4O8SSi — CID 174205859

About (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 174205859) has the molecular formula C43H61F5N4O8SSi and a molecular weight of 917.12 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 174205859
• Molecular Formula: C43H61F5N4O8SSi
• Molecular Weight: 917.12 g/mol
• Exact Mass: 916.39
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
• SMILES: C#CCCCON(C(=O)[C@H]([C@@H](C)CC)N(C=O)[C@]1(C)CCCN1CCO[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cs1)C(C)C
• InChI: InChI=1S/C43H61F5N4O8SSi/c1-13-15-16-21-57-52(40(55)37(27(5)14-2)51(25-53)43(10)18-17-19-50(43)20-22-58-62(11,12)42(7,8)9)30(26(3)4)23-31(59-28(6)54)39-49-29(24-61-39)41(56)60-38-35(47)33(45)32(44)34(46)36(38)48/h1,24-27,30-31,37H,14-23H2,2-12H3/t27-,30+,31+,37-,43+/m0/s1
• InChIKey: JVHDNVYUHZKFAL-SEQKZRMESA-N
• XLogP: 8.96
• TPSA: 127.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.12
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 174205859) is (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate is C#CCCCON(C(=O)[C@H]([C@@H](C)CC)N(C=O)[C@]1(C)CCCN1CCO[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cs1)C(C)C.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is JVHDNVYUHZKFAL-SEQKZRMESA-N. The full InChI is InChI=1S/C43H61F5N4O8SSi/c1-13-15-16-21-57-52(40(55)37(27(5)14-2)51(25-53)43(10)18-17-19-50(43)20-22-58-62(11,12)42(7,8)9)30(26(3)4)23-31(59-28(6)54)39-49-29(24-61-39)41(56)60-38-35(47)33(45)32(44)34(46)36(38)48/h1,24-27,30-31,37H,14-23H2,2-12H3/t27-,30+,31+,37-,43+/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 917.12 g/mol, XLogP of 8.96, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylpyrrolidin-2-yl]-formylamino]-3-methylpentanoyl]-pent-4-ynoxyamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174205859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).