3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid

C38H62BN3O9Si — CID 154404905

IUPAC3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid
SMILESCOc1c(CC(NC(=O)CN2CCC(NC(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)O
InChIInChI=1S/C38H62BN3O9Si/c1-35(2,3)48-34(46)40-26-16-17-42(21-27(26)50-52(11,12)36(4,5)6)22-31(43)41-30(18-23-14-13-15-25(33(44)45)32(23)47-10)39-49-29-20-24-19-28(37(24,7)8)38(29,9)51-39/h13-15,24,26-30H,16-22H2,1-12H3,(H,40,46)(H,41,43)(H,44,45)
InChIKeyZJOSZGOLYZSIKF-UHFFFAOYSA-N
MW743.82 g/mol
LogP5.68
Rot. Bonds11

About 3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid

3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid (PubChem CID 154404905) has the molecular formula C38H62BN3O9Si and a molecular weight of 743.82 g/mol. Its IUPAC name is 3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid
PubChem CID154404905
Molecular FormulaC38H62BN3O9Si
Molecular Weight743.82 g/mol
Exact Mass743.43
IUPAC Name3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid
SMILESCOc1c(CC(NC(=O)CN2CCC(NC(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)O
InChIInChI=1S/C38H62BN3O9Si/c1-35(2,3)48-34(46)40-26-16-17-42(21-27(26)50-52(11,12)36(4,5)6)22-31(43)41-30(18-23-14-13-15-25(33(44)45)32(23)47-10)39-49-29-20-24-19-28(37(24,7)8)38(29,9)51-39/h13-15,24,26-30H,16-22H2,1-12H3,(H,40,46)(H,41,43)(H,44,45)
InChIKeyZJOSZGOLYZSIKF-UHFFFAOYSA-N
XLogP5.68
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.82
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid?
The IUPAC name of 3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid (CID 154404905) is 3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid?
The canonical SMILES for 3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid is COc1c(CC(NC(=O)CN2CCC(NC(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2)B2OC3CC4CC(C4(C)C)C3(C)O2)cccc1C(=O)O.
What is the InChIKey of 3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid?
The InChIKey is ZJOSZGOLYZSIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62BN3O9Si/c1-35(2,3)48-34(46)40-26-16-17-42(21-27(26)50-52(11,12)36(4,5)6)22-31(43)41-30(18-23-14-13-15-25(33(44)45)32(23)47-10)39-49-29-20-24-19-28(37(24,7)8)38(29,9)51-39/h13-15,24,26-30H,16-22H2,1-12H3,(H,40,46)(H,41,43)(H,44,45).
What are the key properties of 3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid?
3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid has a molecular weight of 743.82 g/mol, XLogP of 5.68, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 154404905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).