2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate

C30H40BN3O5S — CID 174027254

IUPAC2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
SMILESCC1(C)OB(c2ccc(C(CNC(=O)OCCS(C)(C)C)C(=O)Nc3ccc4cnccc4c3)cc2)OC1(C)C
InChIInChI=1S/C30H40BN3O5S/c1-29(2)30(3,4)39-31(38-29)24-11-8-21(9-12-24)26(20-33-28(36)37-16-17-40(5,6)7)27(35)34-25-13-10-23-19-32-15-14-22(23)18-25/h8-15,18-19,26H,16-17,20H2,1-7H3,(H,33,36)(H,34,35)
InChIKeyOTSZHIHLEAYIAS-UHFFFAOYSA-N
MW565.55 g/mol
LogP4.68
Rot. Bonds9

About 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate

2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate (PubChem CID 174027254) has the molecular formula C30H40BN3O5S and a molecular weight of 565.55 g/mol. Its IUPAC name is 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate.

Molecular Properties

Compound Name2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
PubChem CID174027254
Molecular FormulaC30H40BN3O5S
Molecular Weight565.55 g/mol
Exact Mass565.28
IUPAC Name2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
SMILESCC1(C)OB(c2ccc(C(CNC(=O)OCCS(C)(C)C)C(=O)Nc3ccc4cnccc4c3)cc2)OC1(C)C
InChIInChI=1S/C30H40BN3O5S/c1-29(2)30(3,4)39-31(38-29)24-11-8-21(9-12-24)26(20-33-28(36)37-16-17-40(5,6)7)27(35)34-25-13-10-23-19-32-15-14-22(23)18-25/h8-15,18-19,26H,16-17,20H2,1-7H3,(H,33,36)(H,34,35)
InChIKeyOTSZHIHLEAYIAS-UHFFFAOYSA-N
XLogP4.68
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
The IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate (CID 174027254) is 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate.
What is the SMILES notation for 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
The canonical SMILES for 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate is CC1(C)OB(c2ccc(C(CNC(=O)OCCS(C)(C)C)C(=O)Nc3ccc4cnccc4c3)cc2)OC1(C)C.
What is the InChIKey of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
The InChIKey is OTSZHIHLEAYIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BN3O5S/c1-29(2)30(3,4)39-31(38-29)24-11-8-21(9-12-24)26(20-33-28(36)37-16-17-40(5,6)7)27(35)34-25-13-10-23-19-32-15-14-22(23)18-25/h8-15,18-19,26H,16-17,20H2,1-7H3,(H,33,36)(H,34,35).
What are the key properties of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate has a molecular weight of 565.55 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate is sourced from PubChem (CID 174027254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).