tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate

C34H49BFN5O6 — CID 66881567

IUPACtert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate
SMILESCCN(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(B2OCC(C)(C)CO2)cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H49BFN5O6/c1-9-39(32(44)47-33(3,4)5)14-15-41(29-13-11-27(16-24(29)2)35-45-22-34(6,7)23-46-35)31(43)19-37-18-30(42)38(8)40-20-25-10-12-28(36)17-26(25)21-40/h10-13,16-17,37H,9,14-15,18-23H2,1-8H3
InChIKeyRIWUBTULOUWLAD-UHFFFAOYSA-N
MW653.61 g/mol
LogP3.47
Rot. Bonds11

About tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate (PubChem CID 66881567) has the molecular formula C34H49BFN5O6 and a molecular weight of 653.61 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate
PubChem CID66881567
Molecular FormulaC34H49BFN5O6
Molecular Weight653.61 g/mol
Exact Mass653.38
IUPAC Nametert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate
SMILESCCN(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(B2OCC(C)(C)CO2)cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H49BFN5O6/c1-9-39(32(44)47-33(3,4)5)14-15-41(29-13-11-27(16-24(29)2)35-45-22-34(6,7)23-46-35)31(43)19-37-18-30(42)38(8)40-20-25-10-12-28(36)17-26(25)21-40/h10-13,16-17,37H,9,14-15,18-23H2,1-8H3
InChIKeyRIWUBTULOUWLAD-UHFFFAOYSA-N
XLogP3.47
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.61
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate (CID 66881567) is tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate is CCN(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(B2OCC(C)(C)CO2)cc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate?
The InChIKey is RIWUBTULOUWLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49BFN5O6/c1-9-39(32(44)47-33(3,4)5)14-15-41(29-13-11-27(16-24(29)2)35-45-22-34(6,7)23-46-35)31(43)19-37-18-30(42)38(8)40-20-25-10-12-28(36)17-26(25)21-40/h10-13,16-17,37H,9,14-15,18-23H2,1-8H3.
What are the key properties of tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate has a molecular weight of 653.61 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]-2-methylanilino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 66881567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).