(2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

C36H48F5N5O6S — CID 155014317

About (2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 155014317) has the molecular formula C36H48F5N5O6S and a molecular weight of 773.87 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 155014317
• Molecular Formula: C36H48F5N5O6S
• Molecular Weight: 773.87 g/mol
• Exact Mass: 773.32
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
• SMILES: CCNC(=O)O[C@H](CC(C(C)C)N(C)C(=O)[C@@H](NC(=O)C12CCCC(CCC1)N2C)[C@@H](C)CC)c1nc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cs1
• InChI: InChI=1S/C36H48F5N5O6S/c1-8-19(5)29(44-34(49)36-14-10-12-20(46(36)7)13-11-15-36)32(47)45(6)22(18(3)4)16-23(51-35(50)42-9-2)31-43-21(17-53-31)33(48)52-30-27(40)25(38)24(37)26(39)28(30)41/h17-20,22-23,29H,8-16H2,1-7H3,(H,42,50)(H,44,49)/t19-,20?,22?,23+,29-,36?/m0/s1
• InChIKey: FNMWTBAVKHWNNJ-SAODVGAXSA-N
• XLogP: 6.66
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.87
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
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-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 155014317) is (2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is CCNC(=O)O[C@H](CC(C(C)C)N(C)C(=O)[C@@H](NC(=O)C12CCCC(CCC1)N2C)[C@@H](C)CC)c1nc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cs1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is FNMWTBAVKHWNNJ-SAODVGAXSA-N. The full InChI is InChI=1S/C36H48F5N5O6S/c1-8-19(5)29(44-34(49)36-14-10-12-20(46(36)7)13-11-15-36)32(47)45(6)22(18(3)4)16-23(51-35(50)42-9-2)31-43-21(17-53-31)33(48)52-30-27(40)25(38)24(37)26(39)28(30)41/h17-20,22-23,29H,8-16H2,1-7H3,(H,42,50)(H,44,49)/t19-,20?,22?,23+,29-,36?/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 773.87 g/mol, XLogP of 6.66, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155014317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).