2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide

C25H33N3O4S — CID 142001691

IUPAC2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide
SMILESCNC1C(SCCC(=O)NC(Cc2ccc(O)cc2)C(N)=O)Cc2ccc(O)cc2C1(C)C
InChIInChI=1S/C25H33N3O4S/c1-25(2)19-14-18(30)9-6-16(19)13-21(23(25)27-3)33-11-10-22(31)28-20(24(26)32)12-15-4-7-17(29)8-5-15/h4-9,14,20-21,23,27,29-30H,10-13H2,1-3H3,(H2,26,32)(H,28,31)
InChIKeyRDAOEHROGZLFFE-UHFFFAOYSA-N
MW471.62 g/mol
LogP2.22
Rot. Bonds9

About 2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide

2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide (PubChem CID 142001691) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide
PubChem CID142001691
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide
SMILESCNC1C(SCCC(=O)NC(Cc2ccc(O)cc2)C(N)=O)Cc2ccc(O)cc2C1(C)C
InChIInChI=1S/C25H33N3O4S/c1-25(2)19-14-18(30)9-6-16(19)13-21(23(25)27-3)33-11-10-22(31)28-20(24(26)32)12-15-4-7-17(29)8-5-15/h4-9,14,20-21,23,27,29-30H,10-13H2,1-3H3,(H2,26,32)(H,28,31)
InChIKeyRDAOEHROGZLFFE-UHFFFAOYSA-N
XLogP2.22
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide with MolForge

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Related Compounds

3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 172868534
7-(chloroamino)-8,8-dimethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol
CID 142001695
2-amino-N-[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 18682976
2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide
CID 18377118
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 4667426
2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride
CID 18343380
2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
CID 70938229
ethane;2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide
CID 142338816
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide
CID 19980707
2-hydrazinyl-3-(4-hydroxyphenyl)propanamide
CID 144742434
(3S)-3-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-6-(methylamino)hexanamide
CID 118085271

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of 2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide (CID 142001691) is 2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for 2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for 2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide is CNC1C(SCCC(=O)NC(Cc2ccc(O)cc2)C(N)=O)Cc2ccc(O)cc2C1(C)C.
What is the InChIKey of 2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is RDAOEHROGZLFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-25(2)19-14-18(30)9-6-16(19)13-21(23(25)27-3)33-11-10-22(31)28-20(24(26)32)12-15-4-7-17(29)8-5-15/h4-9,14,20-21,23,27,29-30H,10-13H2,1-3H3,(H2,26,32)(H,28,31).
What are the key properties of 2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide?
2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 471.62 g/mol, XLogP of 2.22, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 142001691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).