tert-butyl 6-[1-[2-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

C43H62BN5O12 — CID 156631684

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

tert-butyl 6-[1-[2-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (PubChem CID 156631684) has the molecular formula C43H62BN5O12 and a molecular weight of 851.80 g/mol. Its IUPAC name is tert-butyl 6-[1-[2-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 6-[1-[2-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
• PubChem CID: 156631684
• Molecular Formula: C43H62BN5O12
• Molecular Weight: 851.80 g/mol
• Exact Mass: 851.45
• IUPAC Name: tert-butyl 6-[1-[2-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CC(Oc2ccc(CCB3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c(OC(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)C1)c1cn(CC(N)=O)cn1
• InChI: InChI=1S/C43H62BN5O12/c1-39(2,3)57-36(52)32-28(55-26-19-49(20-26)35(51)33(47-37(53)58-40(4,5)6)27-21-48(23-46-27)22-31(45)50)14-13-24(34(32)56-38(54)59-41(7,8)9)15-16-44-60-30-18-25-17-29(42(25,10)11)43(30,12)61-44/h13-14,21,23,25-26,29-30,33H,15-20,22H2,1-12H3,(H2,45,50)(H,47,53)/t25-,29-,30+,33?,43-/m0/s1
• InChIKey: DSFZINWYRUERIB-CPQBELQFSA-N
• XLogP: 5.76
• TPSA: 209.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.80
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 6-[1-[2-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The IUPAC name of tert-butyl 6-[1-[2-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (CID 156631684) is tert-butyl 6-[1-[2-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.

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

The canonical SMILES for tert-butyl 6-[1-[2-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is CC(C)(C)OC(=O)NC(C(=O)N1CC(Oc2ccc(CCB3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c(OC(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)C1)c1cn(CC(N)=O)cn1.

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

The InChIKey is DSFZINWYRUERIB-CPQBELQFSA-N. The full InChI is InChI=1S/C43H62BN5O12/c1-39(2,3)57-36(52)32-28(55-26-19-49(20-26)35(51)33(47-37(53)58-40(4,5)6)27-21-48(23-46-27)22-31(45)50)14-13-24(34(32)56-38(54)59-41(7,8)9)15-16-44-60-30-18-25-17-29(42(25,10)11)43(30,12)61-44/h13-14,21,23,25-26,29-30,33H,15-20,22H2,1-12H3,(H2,45,50)(H,47,53)/t25-,29-,30+,33?,43-/m0/s1.

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

tert-butyl 6-[1-[2-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate has a molecular weight of 851.80 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[1-[2-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is sourced from PubChem (CID 156631684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).