tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

C37H57BN2O8 — CID 90218898

IUPACtert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C37H57BN2O8/c1-34(2,3)45-32(42)26-13-11-12-24(30(26)44-10)18-29(38-47-28-20-25-19-27(36(25,7)8)37(28,9)48-38)40-31(41)23-16-14-22(15-17-23)21-39-33(43)46-35(4,5)6/h11-13,22-23,25,27-29H,14-21H2,1-10H3,(H,39,43)(H,40,41)/t22?,23?,25?,27?,28?,29-,37?/m0/s1
InChIKeyLYVMMVAAQGQIHR-SKSXZUAZSA-N
MW668.68 g/mol
LogP6.28
Rot. Bonds9

About tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (PubChem CID 90218898) has the molecular formula C37H57BN2O8 and a molecular weight of 668.68 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
PubChem CID90218898
Molecular FormulaC37H57BN2O8
Molecular Weight668.68 g/mol
Exact Mass668.42
IUPAC Nametert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C37H57BN2O8/c1-34(2,3)45-32(42)26-13-11-12-24(30(26)44-10)18-29(38-47-28-20-25-19-27(36(25,7)8)37(28,9)48-38)40-31(41)23-16-14-22(15-17-23)21-39-33(43)46-35(4,5)6/h11-13,22-23,25,27-29H,14-21H2,1-10H3,(H,39,43)(H,40,41)/t22?,23?,25?,27?,28?,29-,37?/m0/s1
InChIKeyLYVMMVAAQGQIHR-SKSXZUAZSA-N
XLogP6.28
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.68
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(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 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (CID 90218898) is tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(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 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(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 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is COc1c(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
The InChIKey is LYVMMVAAQGQIHR-SKSXZUAZSA-N. The full InChI is InChI=1S/C37H57BN2O8/c1-34(2,3)45-32(42)26-13-11-12-24(30(26)44-10)18-29(38-47-28-20-25-19-27(36(25,7)8)37(28,9)48-38)40-31(41)23-16-14-22(15-17-23)21-39-33(43)46-35(4,5)6/h11-13,22-23,25,27-29H,14-21H2,1-10H3,(H,39,43)(H,40,41)/t22?,23?,25?,27?,28?,29-,37?/m0/s1.
What are the key properties of tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate has a molecular weight of 668.68 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is sourced from PubChem (CID 90218898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).