tert-butyl 6-[1-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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

About tert-butyl 6-[1-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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 172946692) has the molecular formula C52H61BN4O7S and a molecular weight of 896.96 g/mol. Its IUPAC name is tert-butyl 6-[1-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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	172946692
Molecular Formula	C52H61BN4O7S
Molecular Weight	896.96 g/mol
Exact Mass	896.44
IUPAC Name	tert-butyl 6-[1-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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	CO/N=C(/C(=O)N1CC(Oc2ccc(CCB3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c(C)c2C(=O)OC(C)(C)C)C1)C1=CSC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)N1
InChI	InChI=1S/C52H61BN4O7S/c1-33-34(26-27-53-63-43-29-38-28-42(50(38,5)6)51(43,7)64-53)24-25-41(44(33)47(59)62-49(2,3)4)61-39-30-57(31-39)46(58)45(56-60-8)40-32-65-48(54-40)55-52(35-18-12-9-13-19-35,36-20-14-10-15-21-36)37-22-16-11-17-23-37/h9-25,32,38-39,42-43,48,54-55H,26-31H2,1-8H3/b56-45+/t38-,42-,43+,48?,51-/m0/s1
InChIKey	BORSXLIVAJXBAQ-JEURTKRUSA-N
XLogP	8.86
TPSA	119.95 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	14
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.96
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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 172946692) is tert-butyl 6-[1-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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 CO/N=C(/C(=O)N1CC(Oc2ccc(CCB3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c(C)c2C(=O)OC(C)(C)C)C1)C1=CSC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)N1.

What is the InChIKey of tert-butyl 6-[1-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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 BORSXLIVAJXBAQ-JEURTKRUSA-N. The full InChI is InChI=1S/C52H61BN4O7S/c1-33-34(26-27-53-63-43-29-38-28-42(50(38,5)6)51(43,7)64-53)24-25-41(44(33)47(59)62-49(2,3)4)61-39-30-57(31-39)46(58)45(56-60-8)40-32-65-48(54-40)55-52(35-18-12-9-13-19-35,36-20-14-10-15-21-36)37-22-16-11-17-23-37/h9-25,32,38-39,42-43,48,54-55H,26-31H2,1-8H3/b56-45+/t38-,42-,43+,48?,51-/m0/s1.

What are the key properties of tert-butyl 6-[1-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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 896.96 g/mol, XLogP of 8.86, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[1-[(2E)-2-methoxyimino-2-[2-(tritylamino)-2,3-dihydro-1,3-thiazol-4-yl]acetyl]azetidin-3-yl]oxy-2-methyl-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 172946692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).