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

C23H35BN2O5S — CID 123159779

IUPAC[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
SMILESCC1(C)OB(c2ccccc2COC(=O)NC2CCC(CNC(=O)CCS)C2)OC1(C)C
InChIInChI=1S/C23H35BN2O5S/c1-22(2)23(3,4)31-24(30-22)19-8-6-5-7-17(19)15-29-21(28)26-18-10-9-16(13-18)14-25-20(27)11-12-32/h5-8,16,18,32H,9-15H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyWPGAEWUYFBUPEQ-UHFFFAOYSA-N
MW462.42 g/mol
LogP2.82
Rot. Bonds8

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

[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate (PubChem CID 123159779) has the molecular formula C23H35BN2O5S and a molecular weight of 462.42 g/mol. Its IUPAC name is [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 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-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
PubChem CID123159779
Molecular FormulaC23H35BN2O5S
Molecular Weight462.42 g/mol
Exact Mass462.24
IUPAC Name[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
SMILESCC1(C)OB(c2ccccc2COC(=O)NC2CCC(CNC(=O)CCS)C2)OC1(C)C
InChIInChI=1S/C23H35BN2O5S/c1-22(2)23(3,4)31-24(30-22)19-8-6-5-7-17(19)15-29-21(28)26-18-10-9-16(13-18)14-25-20(27)11-12-32/h5-8,16,18,32H,9-15H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyWPGAEWUYFBUPEQ-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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Related Compounds

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate
CID 162266932
N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 172876271
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
CID 71557379
CID 71557379
N-[(3-aminocyclopentyl)methyl]-3-sulfanylpropanamide
CID 123690704
2-[2-(cyclobutyloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663015
2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
CID 165486263
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
CID 164643922
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
9H-fluoren-9-ylmethyl N-[(1S,3R)-3-(bromomethyl)cyclopentyl]carbamate
CID 167727172
N-[(4-hydroxycyclohexyl)methyl]-3-sulfanylpropanamide
CID 106137800

Frequently Asked Questions

What is the IUPAC name of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 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-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate (CID 123159779) is [2-(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 [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 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-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate is CC1(C)OB(c2ccccc2COC(=O)NC2CCC(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-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate?
The InChIKey is WPGAEWUYFBUPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BN2O5S/c1-22(2)23(3,4)31-24(30-22)19-8-6-5-7-17(19)15-29-21(28)26-18-10-9-16(13-18)14-25-20(27)11-12-32/h5-8,16,18,32H,9-15H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of [2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate?
[2-(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 [2-(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 123159779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).