tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate

C35H58BN3O7SSi — CID 155724335

IUPACtert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate
SMILESCCCS(=O)(=O)N(C(=O)OC(C)(C)C)C1CC(C(=O)c2c(B3OC(C)(C)C(C)(C)O3)cnc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C35H58BN3O7SSi/c1-15-18-47(42,43)39(32(41)44-33(8,9)10)26-19-25(20-26)30(40)29-27-16-17-38(48(22(2)3,23(4)5)24(6)7)31(27)37-21-28(29)36-45-34(11,12)35(13,14)46-36/h16-17,21-26H,15,18-20H2,1-14H3
InChIKeyXKBUXLQDHYVFCO-UHFFFAOYSA-N
MW703.83 g/mol
LogP7.30
Rot. Bonds11

About tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate

tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate (PubChem CID 155724335) has the molecular formula C35H58BN3O7SSi and a molecular weight of 703.83 g/mol. Its IUPAC name is tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate
PubChem CID155724335
Molecular FormulaC35H58BN3O7SSi
Molecular Weight703.83 g/mol
Exact Mass703.39
IUPAC Nametert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate
SMILESCCCS(=O)(=O)N(C(=O)OC(C)(C)C)C1CC(C(=O)c2c(B3OC(C)(C)C(C)(C)O3)cnc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C35H58BN3O7SSi/c1-15-18-47(42,43)39(32(41)44-33(8,9)10)26-19-25(20-26)30(40)29-27-16-17-38(48(22(2)3,23(4)5)24(6)7)31(27)37-21-28(29)36-45-34(11,12)35(13,14)46-36/h16-17,21-26H,15,18-20H2,1-14H3
InChIKeyXKBUXLQDHYVFCO-UHFFFAOYSA-N
XLogP7.30
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.83
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate (CID 155724335) is tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate is CCCS(=O)(=O)N(C(=O)OC(C)(C)C)C1CC(C(=O)c2c(B3OC(C)(C)C(C)(C)O3)cnc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate?
The InChIKey is XKBUXLQDHYVFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58BN3O7SSi/c1-15-18-47(42,43)39(32(41)44-33(8,9)10)26-19-25(20-26)30(40)29-27-16-17-38(48(22(2)3,23(4)5)24(6)7)31(27)37-21-28(29)36-45-34(11,12)35(13,14)46-36/h16-17,21-26H,15,18-20H2,1-14H3.
What are the key properties of tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate?
tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate has a molecular weight of 703.83 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate is sourced from PubChem (CID 155724335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).