tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate

C46H62BF3N6O13S — CID 156746384

About tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate

tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate (PubChem CID 156746384) has the molecular formula C46H62BF3N6O13S and a molecular weight of 1006.90 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate
• PubChem CID: 156746384
• Molecular Formula: C46H62BF3N6O13S
• Molecular Weight: 1006.90 g/mol
• Exact Mass: 1006.41
• IUPAC Name: tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@@H](Cc2ccc(C(F)(F)F)c(C(=O)OC(C)(C)C)c2OC(=O)OC(C)(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)C1=O
• InChI: InChI=1S/C46H62BF3N6O13S/c1-14-55-17-18-56(35(59)34(55)58)38(61)53-31(26-22-70-37(51-26)54-39(62)66-42(5,6)7)33(57)52-29(47-68-28-21-24-20-27(44(24,11)12)45(28,13)69-47)19-23-15-16-25(46(48,49)50)30(36(60)65-41(2,3)4)32(23)64-40(63)67-43(8,9)10/h15-16,22,24,27-29,31H,14,17-21H2,1-13H3,(H,52,57)(H,53,61)(H,51,54,62)/t24-,27-,28+,29-,31?,45-/m0/s1
• InChIKey: MRXZDQOAUXFVSY-HTCRTYAESA-N
• XLogP: 7.21
• TPSA: 230.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.90
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate?

The IUPAC name of tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate (CID 156746384) is tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate.

What is the SMILES notation for tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate?

The canonical SMILES for tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate is CCN1CCN(C(=O)NC(C(=O)N[C@@H](Cc2ccc(C(F)(F)F)c(C(=O)OC(C)(C)C)c2OC(=O)OC(C)(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)C1=O.

What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate?

The InChIKey is MRXZDQOAUXFVSY-HTCRTYAESA-N. The full InChI is InChI=1S/C46H62BF3N6O13S/c1-14-55-17-18-56(35(59)34(55)58)38(61)53-31(26-22-70-37(51-26)54-39(62)66-42(5,6)7)33(57)52-29(47-68-28-21-24-20-27(44(24,11)12)45(28,13)69-47)19-23-15-16-25(46(48,49)50)30(36(60)65-41(2,3)4)32(23)64-40(63)67-43(8,9)10/h15-16,22,24,27-29,31H,14,17-21H2,1-13H3,(H,52,57)(H,53,61)(H,51,54,62)/t24-,27-,28+,29-,31?,45-/m0/s1.

What are the key properties of tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate?

tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate has a molecular weight of 1006.90 g/mol, XLogP of 7.21, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 156746384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).