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

C30H41BN2O5S — CID 123656857

IUPAC[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
SMILESCC1(C)OB(c2ccccc2COC(=O)N(Cc2ccccc2)C2CCC(CNC(=O)CCS)C2)OC1(C)C
InChIInChI=1S/C30H41BN2O5S/c1-29(2)30(3,4)38-31(37-29)26-13-9-8-12-24(26)21-36-28(35)33(20-22-10-6-5-7-11-22)25-15-14-23(18-25)19-32-27(34)16-17-39/h5-13,23,25,39H,14-21H2,1-4H3,(H,32,34)
InChIKeyBEQQYRDKYVGHPT-UHFFFAOYSA-N
MW552.55 g/mol
LogP4.73
Rot. Bonds10

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

[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate (PubChem CID 123656857) has the molecular formula C30H41BN2O5S and a molecular weight of 552.55 g/mol. Its IUPAC name is [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Name[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
PubChem CID123656857
Molecular FormulaC30H41BN2O5S
Molecular Weight552.55 g/mol
Exact Mass552.28
IUPAC Name[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
SMILESCC1(C)OB(c2ccccc2COC(=O)N(Cc2ccccc2)C2CCC(CNC(=O)CCS)C2)OC1(C)C
InChIInChI=1S/C30H41BN2O5S/c1-29(2)30(3,4)38-31(37-29)26-13-9-8-12-24(26)21-36-28(35)33(20-22-10-6-5-7-11-22)25-15-14-23(18-25)19-32-27(34)16-17-39/h5-13,23,25,39H,14-21H2,1-4H3,(H,32,34)
InChIKeyBEQQYRDKYVGHPT-UHFFFAOYSA-N
XLogP4.73
TPSA77.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 54.73
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 [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate?
The IUPAC name of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate (CID 123656857) is [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate.
What is the SMILES notation for [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate?
The canonical SMILES for [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate is CC1(C)OB(c2ccccc2COC(=O)N(Cc2ccccc2)C2CCC(CNC(=O)CCS)C2)OC1(C)C.
What is the InChIKey of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate?
The InChIKey is BEQQYRDKYVGHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BN2O5S/c1-29(2)30(3,4)38-31(37-29)26-13-9-8-12-24(26)21-36-28(35)33(20-22-10-6-5-7-11-22)25-15-14-23(18-25)19-32-27(34)16-17-39/h5-13,23,25,39H,14-21H2,1-4H3,(H,32,34).
What are the key properties of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate?
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate has a molecular weight of 552.55 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 123656857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).