7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate

C54H74B2N8O14 — CID 157087682

About 7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate

7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate (PubChem CID 157087682) has the molecular formula C54H74B2N8O14 and a molecular weight of 1080.85 g/mol. Its IUPAC name is 7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate
• PubChem CID: 157087682
• Molecular Formula: C54H74B2N8O14
• Molecular Weight: 1080.85 g/mol
• Exact Mass: 1080.55
• IUPAC Name: 7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate
• SMILES: Cc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(OC2CN(C(=O)[C@H](NC(=O)OC(C)(C)C)c3cnc[nH]3)C2)c1C(O)OC(C)(C)C.N[C@@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1)c1cnc[nH]1
• InChI: InChI=1S/C37H55BN4O8.C17H19BN4O6/c1-21-22(13-14-38-49-28-16-23-15-27(36(23,8)9)37(28,10)50-38)11-12-26(29(21)32(44)47-34(2,3)4)46-24-18-42(19-24)31(43)30(25-17-39-20-40-25)41-33(45)48-35(5,6)7;19-14(11-5-20-8-21-11)16(23)22-6-10(7-22)27-12-2-1-9-3-4-18(26)28-15(9)13(12)17(24)25/h11-12,17,20,23-24,27-28,30,32,44H,13-16,18-19H2,1-10H3,(H,39,40)(H,41,45);1-2,5,8,10,14,26H,3-4,6-7,19H2,(H,20,21)(H,24,25)/t23-,27-,28+,30+,32?,37-;14-/m01/s1
• InChIKey: AEGZACLKOCMKSA-AZTVCSPESA-N
• XLogP: 5.46
• TPSA: 295.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1080.85
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate?

The IUPAC name of 7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate (CID 157087682) is 7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for 7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate?

The canonical SMILES for 7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate is Cc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(OC2CN(C(=O)[C@H](NC(=O)OC(C)(C)C)c3cnc[nH]3)C2)c1C(O)OC(C)(C)C.N[C@@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1)c1cnc[nH]1.

What is the InChIKey of 7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate?

The InChIKey is AEGZACLKOCMKSA-AZTVCSPESA-N. The full InChI is InChI=1S/C37H55BN4O8.C17H19BN4O6/c1-21-22(13-14-38-49-28-16-23-15-27(36(23,8)9)37(28,10)50-38)11-12-26(29(21)32(44)47-34(2,3)4)46-24-18-42(19-24)31(43)30(25-17-39-20-40-25)41-33(45)48-35(5,6)7;19-14(11-5-20-8-21-11)16(23)22-6-10(7-22)27-12-2-1-9-3-4-18(26)28-15(9)13(12)17(24)25/h11-12,17,20,23-24,27-28,30,32,44H,13-16,18-19H2,1-10H3,(H,39,40)(H,41,45);1-2,5,8,10,14,26H,3-4,6-7,19H2,(H,20,21)(H,24,25)/t23-,27-,28+,30+,32?,37-;14-/m01/s1.

What are the key properties of 7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate?

7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate has a molecular weight of 1080.85 g/mol, XLogP of 5.46, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl N-[(1R)-2-[3-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidin-1-yl]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 157087682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).