N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide

C34H43N5O8S2 — CID 3178339

IUPACN-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide
SMILESCc1cc(NC(=O)CSCC(=O)N(c2ccc(S(=O)(=O)N3CCCCC3C)cc2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)no1
InChIInChI=1S/C34H43N5O8S2/c1-22-8-6-7-17-38(22)49(45,46)27-14-12-26(13-15-27)39(32(43)21-48-20-31(42)36-30-18-23(2)47-37-30)33(24-11-16-28(40)29(41)19-24)34(44)35-25-9-4-3-5-10-25/h11-16,18-19,22,25,33,40-41H,3-10,17,20-21H2,1-2H3,(H,35,44)(H,36,37,42)
InChIKeyXOTGSKVSHZWFOA-UHFFFAOYSA-N
MW713.88 g/mol
LogP4.85
Rot. Bonds12

About N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide

N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide (PubChem CID 3178339) has the molecular formula C34H43N5O8S2 and a molecular weight of 713.88 g/mol. Its IUPAC name is N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide
PubChem CID3178339
Molecular FormulaC34H43N5O8S2
Molecular Weight713.88 g/mol
Exact Mass713.26
IUPAC NameN-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide
SMILESCc1cc(NC(=O)CSCC(=O)N(c2ccc(S(=O)(=O)N3CCCCC3C)cc2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)no1
InChIInChI=1S/C34H43N5O8S2/c1-22-8-6-7-17-38(22)49(45,46)27-14-12-26(13-15-27)39(32(43)21-48-20-31(42)36-30-18-23(2)47-37-30)33(24-11-16-28(40)29(41)19-24)34(44)35-25-9-4-3-5-10-25/h11-16,18-19,22,25,33,40-41H,3-10,17,20-21H2,1-2H3,(H,35,44)(H,36,37,42)
InChIKeyXOTGSKVSHZWFOA-UHFFFAOYSA-N
XLogP4.85
TPSA182.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.88
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-cyclohex-2-en-1-yl-2-(3,4-dihydroxyphenyl)-2-(N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide
CID 3189532
(2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
CID 98090318
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-piperidin-1-ylsulfonylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
CID 98090376
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-pyrrolidin-1-ylsulfonylanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
CID 3178326
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-piperidin-1-ylsulfonylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
CID 98090375
(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-2-methylpiperidin-1-yl]sulfonylanilino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
CID 124766037
N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide
CID 40783880
(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 100869485
(2R)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 99655637
(2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 124765532
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-hydroxyanilino)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
CID 3178314
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-cyclopentyl-2-(3,4-dihydroxyphenyl)acetamide
CID 1153056

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide?
The IUPAC name of N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide (CID 3178339) is N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide.
What is the SMILES notation for N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide?
The canonical SMILES for N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide is Cc1cc(NC(=O)CSCC(=O)N(c2ccc(S(=O)(=O)N3CCCCC3C)cc2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)no1.
What is the InChIKey of N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide?
The InChIKey is XOTGSKVSHZWFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O8S2/c1-22-8-6-7-17-38(22)49(45,46)27-14-12-26(13-15-27)39(32(43)21-48-20-31(42)36-30-18-23(2)47-37-30)33(24-11-16-28(40)29(41)19-24)34(44)35-25-9-4-3-5-10-25/h11-16,18-19,22,25,33,40-41H,3-10,17,20-21H2,1-2H3,(H,35,44)(H,36,37,42).
What are the key properties of N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide?
N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide has a molecular weight of 713.88 g/mol, XLogP of 4.85, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide is sourced from PubChem (CID 3178339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).