tert-butyl 2-methoxy-3-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate

C37H57BN4O9 — CID 90461330

IUPACtert-butyl 2-methoxy-3-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(CC(NC(=O)CN2CCN(CCNC(=O)OC(C)(C)C)CC2=O)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C37H57BN4O9/c1-34(2,3)48-32(45)25-13-11-12-23(31(25)47-10)18-28(38-50-27-20-24-19-26(36(24,7)8)37(27,9)51-38)40-29(43)21-42-17-16-41(22-30(42)44)15-14-39-33(46)49-35(4,5)6/h11-13,24,26-28H,14-22H2,1-10H3,(H,39,46)(H,40,43)
InChIKeyJPRMSHOZWWHLIA-UHFFFAOYSA-N
MW712.69 g/mol
LogP3.61
Rot. Bonds11

About tert-butyl 2-methoxy-3-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]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-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (PubChem CID 90461330) has the molecular formula C37H57BN4O9 and a molecular weight of 712.69 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]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-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
PubChem CID90461330
Molecular FormulaC37H57BN4O9
Molecular Weight712.69 g/mol
Exact Mass712.42
IUPAC Nametert-butyl 2-methoxy-3-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
SMILESCOc1c(CC(NC(=O)CN2CCN(CCNC(=O)OC(C)(C)C)CC2=O)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C37H57BN4O9/c1-34(2,3)48-32(45)25-13-11-12-23(31(25)47-10)18-28(38-50-27-20-24-19-26(36(24,7)8)37(27,9)51-38)40-29(43)21-42-17-16-41(22-30(42)44)15-14-39-33(46)49-35(4,5)6/h11-13,24,26-28H,14-22H2,1-10H3,(H,39,46)(H,40,43)
InChIKeyJPRMSHOZWWHLIA-UHFFFAOYSA-N
XLogP3.61
TPSA144.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.69
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-methoxy-3-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]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-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]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-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate (CID 90461330) is tert-butyl 2-methoxy-3-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]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-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]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-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate is COc1c(CC(NC(=O)CN2CCN(CCNC(=O)OC(C)(C)C)CC2=O)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methoxy-3-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate?
The InChIKey is JPRMSHOZWWHLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57BN4O9/c1-34(2,3)48-32(45)25-13-11-12-23(31(25)47-10)18-28(38-50-27-20-24-19-26(36(24,7)8)37(27,9)51-38)40-29(43)21-42-17-16-41(22-30(42)44)15-14-39-33(46)49-35(4,5)6/h11-13,24,26-28H,14-22H2,1-10H3,(H,39,46)(H,40,43).
What are the key properties of tert-butyl 2-methoxy-3-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]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-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]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 712.69 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-3-[2-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetyl]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 90461330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).