N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide

C33H37N3O5S — CID 10167311

IUPACN-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide
SMILESCC#CCOc1ccc(SC(CCCCNC(=O)CNC(=O)c2ccccc2CCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C33H37N3O5S/c1-2-3-23-41-27-18-20-28(21-19-27)42-30(33(39)36-40)15-9-10-22-34-31(37)24-35-32(38)29-14-8-7-13-26(29)17-16-25-11-5-4-6-12-25/h4-8,11-14,18-21,30,40H,9-10,15-17,22-24H2,1H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyAFDWOSHMSGYFOO-UHFFFAOYSA-N
MW587.74 g/mol
LogP4.56
Rot. Bonds16

About N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide

N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide (PubChem CID 10167311) has the molecular formula C33H37N3O5S and a molecular weight of 587.74 g/mol. Its IUPAC name is N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide
PubChem CID10167311
Molecular FormulaC33H37N3O5S
Molecular Weight587.74 g/mol
Exact Mass587.25
IUPAC NameN-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide
SMILESCC#CCOc1ccc(SC(CCCCNC(=O)CNC(=O)c2ccccc2CCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C33H37N3O5S/c1-2-3-23-41-27-18-20-28(21-19-27)42-30(33(39)36-40)15-9-10-22-34-31(37)24-35-32(38)29-14-8-7-13-26(29)17-16-25-11-5-4-6-12-25/h4-8,11-14,18-21,30,40H,9-10,15-17,22-24H2,1H3,(H,34,37)(H,35,38)(H,36,39)
InChIKeyAFDWOSHMSGYFOO-UHFFFAOYSA-N
XLogP4.56
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.74
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide with MolForge

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Related Compounds

N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide
CID 10165989
2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-phenylacetamide
CID 10268288
N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide
CID 22645053
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide
CID 22644728
N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide
CID 87344530
N-[2-oxo-2-(4-phenylbutylamino)ethyl]-4-propan-2-yloxybenzamide
CID 17483571
2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid
CID 11438364
4-butoxy-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 29263738
N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide
CID 10118309
2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 23047903
2-(phenoxymethyl)-N-(3-phenylpropyl)benzamide
CID 32979372
2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide
CID 141025573

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide?
The IUPAC name of N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide (CID 10167311) is N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide.
What is the SMILES notation for N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide?
The canonical SMILES for N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide is CC#CCOc1ccc(SC(CCCCNC(=O)CNC(=O)c2ccccc2CCc2ccccc2)C(=O)NO)cc1.
What is the InChIKey of N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide?
The InChIKey is AFDWOSHMSGYFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5S/c1-2-3-23-41-27-18-20-28(21-19-27)42-30(33(39)36-40)15-9-10-22-34-31(37)24-35-32(38)29-14-8-7-13-26(29)17-16-25-11-5-4-6-12-25/h4-8,11-14,18-21,30,40H,9-10,15-17,22-24H2,1H3,(H,34,37)(H,35,38)(H,36,39).
What are the key properties of N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide?
N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide has a molecular weight of 587.74 g/mol, XLogP of 4.56, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(4-but-2-ynoxyphenyl)sulfanyl-6-(hydroxyamino)-6-oxohexyl]amino]-2-oxoethyl]-2-(2-phenylethyl)benzamide is sourced from PubChem (CID 10167311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).