[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate

C24H37BN2O5S — CID 123721760

IUPAC[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
SMILESCN(C(=O)OCc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C1CCC(CNC(=O)CCS)C1
InChIInChI=1S/C24H37BN2O5S/c1-23(2)24(3,4)32-25(31-23)19-8-6-7-18(13-19)16-30-22(29)27(5)20-10-9-17(14-20)15-26-21(28)11-12-33/h6-8,13,17,20,33H,9-12,14-16H2,1-5H3,(H,26,28)
InChIKeyQHMSJDKAAYSOGU-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.16
Rot. Bonds8

About [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate

[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate (PubChem CID 123721760) has the molecular formula C24H37BN2O5S and a molecular weight of 476.45 g/mol. Its IUPAC name is [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Name[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
PubChem CID123721760
Molecular FormulaC24H37BN2O5S
Molecular Weight476.45 g/mol
Exact Mass476.25
IUPAC Name[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
SMILESCN(C(=O)OCc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C1CCC(CNC(=O)CCS)C1
InChIInChI=1S/C24H37BN2O5S/c1-23(2)24(3,4)32-25(31-23)19-8-6-7-18(13-19)16-30-22(29)27(5)20-10-9-17(14-20)15-26-21(28)11-12-33/h6-8,13,17,20,33H,9-12,14-16H2,1-5H3,(H,26,28)
InChIKeyQHMSJDKAAYSOGU-UHFFFAOYSA-N
XLogP3.16
TPSA77.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate?
The IUPAC name of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate (CID 123721760) is [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate.
What is the SMILES notation for [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate?
The canonical SMILES for [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate is CN(C(=O)OCc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C1CCC(CNC(=O)CCS)C1.
What is the InChIKey of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate?
The InChIKey is QHMSJDKAAYSOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BN2O5S/c1-23(2)24(3,4)32-25(31-23)19-8-6-7-18(13-19)16-30-22(29)27(5)20-10-9-17(14-20)15-26-21(28)11-12-33/h6-8,13,17,20,33H,9-12,14-16H2,1-5H3,(H,26,28).
What are the key properties of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate?
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate has a molecular weight of 476.45 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 123721760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).