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

C39H61BN4O9 — CID 90457315

IUPACtert-butyl 2-methoxy-3-[2-[[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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)CN2CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C39H61BN4O9/c1-36(2,3)50-34(47)27-13-11-12-24(33(27)49-10)20-30(40-52-29-22-25-21-28(38(25,7)8)39(29,9)53-40)43-32(46)23-44-18-15-26(16-19-44)42-31(45)14-17-41-35(48)51-37(4,5)6/h11-13,25-26,28-30H,14-23H2,1-10H3,(H,41,48)(H,42,45)(H,43,46)
InChIKeyWDRZCBFEQGUGCR-UHFFFAOYSA-N
MW740.75 g/mol
LogP4.44
Rot. Bonds12

About tert-butyl 2-methoxy-3-[2-[[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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 90457315) has the molecular formula C39H61BN4O9 and a molecular weight of 740.75 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[2-[[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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 CID90457315
Molecular FormulaC39H61BN4O9
Molecular Weight740.75 g/mol
Exact Mass740.45
IUPAC Nametert-butyl 2-methoxy-3-[2-[[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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)CN2CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C39H61BN4O9/c1-36(2,3)50-34(47)27-13-11-12-24(33(27)49-10)20-30(40-52-29-22-25-21-28(38(25,7)8)39(29,9)53-40)43-32(46)23-44-18-15-26(16-19-44)42-31(45)14-17-41-35(48)51-37(4,5)6/h11-13,25-26,28-30H,14-23H2,1-10H3,(H,41,48)(H,42,45)(H,43,46)
InChIKeyWDRZCBFEQGUGCR-UHFFFAOYSA-N
XLogP4.44
TPSA153.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.75
LogP ≤ 54.44
H-Bond Donors ≤ 53
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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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 90457315) is tert-butyl 2-methoxy-3-[2-[[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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)CN2CCC(NC(=O)CCNC(=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-[2-[[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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 WDRZCBFEQGUGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61BN4O9/c1-36(2,3)50-34(47)27-13-11-12-24(33(27)49-10)20-30(40-52-29-22-25-21-28(38(25,7)8)39(29,9)53-40)43-32(46)23-44-18-15-26(16-19-44)42-31(45)14-17-41-35(48)51-37(4,5)6/h11-13,25-26,28-30H,14-23H2,1-10H3,(H,41,48)(H,42,45)(H,43,46).
What are the key properties of tert-butyl 2-methoxy-3-[2-[[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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 740.75 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]piperidin-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 90457315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).