(2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

C33H43F5N4O6S — CID 146592531

About (2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 146592531) has the molecular formula C33H43F5N4O6S and a molecular weight of 718.79 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 146592531
• Molecular Formula: C33H43F5N4O6S
• Molecular Weight: 718.79 g/mol
• Exact Mass: 718.28
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
• SMILES: CCC(C)C(NC(=O)C(C)(C)N1CCCC1)C(=O)N(C)C(CC(OC(C)=O)c1nc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cs1)C(C)C
• InChI: InChI=1S/C33H43F5N4O6S/c1-9-17(4)27(40-32(46)33(6,7)42-12-10-11-13-42)30(44)41(8)20(16(2)3)14-21(47-18(5)43)29-39-19(15-49-29)31(45)48-28-25(37)23(35)22(34)24(36)26(28)38/h15-17,20-21,27H,9-14H2,1-8H3,(H,40,46)
• InChIKey: BDVJZLNSPMOBQF-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.79
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 146592531) is (2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is CCC(C)C(NC(=O)C(C)(C)N1CCCC1)C(=O)N(C)C(CC(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-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is BDVJZLNSPMOBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F5N4O6S/c1-9-17(4)27(40-32(46)33(6,7)42-12-10-11-13-42)30(44)41(8)20(16(2)3)14-21(47-18(5)43)29-39-19(15-49-29)31(45)48-28-25(37)23(35)22(34)24(36)26(28)38/h15-17,20-21,27H,9-14H2,1-8H3,(H,40,46).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 718.79 g/mol, XLogP of 5.94, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 146592531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).