tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C46H57B2N5O13S4 — CID 161375933

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 161375933) has the molecular formula C46H57B2N5O13S4 and a molecular weight of 1037.88 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 161375933
• Molecular Formula: C46H57B2N5O13S4
• Molecular Weight: 1037.88 g/mol
• Exact Mass: 1037.30
• IUPAC Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Oc1c(C[C@H](NC(=O)CSc2nncs2)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.O=C(CSc1nncs1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
• InChI: InChI=1S/C32H44BN3O8S2.C14H13BN2O5S2/c1-29(2,3)41-26(38)20-12-10-11-18(25(20)40-28(39)42-30(4,5)6)13-23(35-24(37)16-45-27-36-34-17-46-27)33-43-22-15-19-14-21(31(19,7)8)32(22,9)44-33;18-10(6-23-14-17-16-7-24-14)5-9-4-8-2-1-3-11(13(19)20)12(8)22-15(9)21/h10-12,17,19,21-23H,13-16H2,1-9H3,(H,35,37);1-3,7,9,21H,4-6H2,(H,19,20)/t19-,21-,22?,23-,32-;9-/m01/s1
• InChIKey: VRBRXOWDRQAHAZ-BGDXTMDMSA-N
• XLogP: 7.67
• TPSA: 244.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.88
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 161375933) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(C)(C)OC(=O)Oc1c(C[C@H](NC(=O)CSc2nncs2)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.O=C(CSc1nncs1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O.

What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is VRBRXOWDRQAHAZ-BGDXTMDMSA-N. The full InChI is InChI=1S/C32H44BN3O8S2.C14H13BN2O5S2/c1-29(2,3)41-26(38)20-12-10-11-18(25(20)40-28(39)42-30(4,5)6)13-23(35-24(37)16-45-27-36-34-17-46-27)33-43-22-15-19-14-21(31(19,7)8)32(22,9)44-33;18-10(6-23-14-17-16-7-24-14)5-9-4-8-2-1-3-11(13(19)20)12(8)22-15(9)21/h10-12,17,19,21-23H,13-16H2,1-9H3,(H,35,37);1-3,7,9,21H,4-6H2,(H,19,20)/t19-,21-,22?,23-,32-;9-/m01/s1.

What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 1037.88 g/mol, XLogP of 7.67, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate;(3R)-2-hydroxy-3-[2-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 161375933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).