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

C23H35BN2O5S — CID 123927014

IUPAC[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
SMILESCC1(C)OB(c2cccc(COC(=O)NC3CCC(CNC(=O)CCS)C3)c2)OC1(C)C
InChIInChI=1S/C23H35BN2O5S/c1-22(2)23(3,4)31-24(30-22)18-7-5-6-17(12-18)15-29-21(28)26-19-9-8-16(13-19)14-25-20(27)10-11-32/h5-7,12,16,19,32H,8-11,13-15H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyVDMTZAWZBJNTDA-UHFFFAOYSA-N
MW462.42 g/mol
LogP2.82
Rot. Bonds8

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

[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate (PubChem CID 123927014) has the molecular formula C23H35BN2O5S and a molecular weight of 462.42 g/mol. Its IUPAC name is [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
PubChem CID123927014
Molecular FormulaC23H35BN2O5S
Molecular Weight462.42 g/mol
Exact Mass462.24
IUPAC Name[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
SMILESCC1(C)OB(c2cccc(COC(=O)NC3CCC(CNC(=O)CCS)C3)c2)OC1(C)C
InChIInChI=1S/C23H35BN2O5S/c1-22(2)23(3,4)31-24(30-22)18-7-5-6-17(12-18)15-29-21(28)26-19-9-8-16(13-19)14-25-20(27)10-11-32/h5-7,12,16,19,32H,8-11,13-15H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyVDMTZAWZBJNTDA-UHFFFAOYSA-N
XLogP2.82
TPSA85.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 52.82
H-Bond Donors ≤ 53
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-[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-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate (CID 123927014) is [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-[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-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate is CC1(C)OB(c2cccc(COC(=O)NC3CCC(CNC(=O)CCS)C3)c2)OC1(C)C.
What is the InChIKey of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate?
The InChIKey is VDMTZAWZBJNTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BN2O5S/c1-22(2)23(3,4)31-24(30-22)18-7-5-6-17(12-18)15-29-21(28)26-19-9-8-16(13-19)14-25-20(27)10-11-32/h5-7,12,16,19,32H,8-11,13-15H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate?
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate has a molecular weight of 462.42 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 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-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 123927014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).