3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide

C24H32N2O4S — CID 142195429

IUPAC3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide
SMILESCSCCC(O)C(O)C(CC1=C/C=C\CC/C=C\1)NC(=O)c1cc(C)cc(C(N)=O)c1
InChIInChI=1S/C24H32N2O4S/c1-16-12-18(23(25)29)15-19(13-16)24(30)26-20(22(28)21(27)10-11-31-2)14-17-8-6-4-3-5-7-9-17/h4,6-9,12-13,15,20-22,27-28H,3,5,10-11,14H2,1-2H3,(H2,25,29)(H,26,30)/b6-4-,9-7-,17-8+
InChIKeyXXZJUTYCFLOCOC-XLUYVJJZSA-N
MW444.60 g/mol
LogP2.89
Rot. Bonds10

About 3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide

3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 142195429) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide
PubChem CID142195429
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide
SMILESCSCCC(O)C(O)C(CC1=C/C=C\CC/C=C\1)NC(=O)c1cc(C)cc(C(N)=O)c1
InChIInChI=1S/C24H32N2O4S/c1-16-12-18(23(25)29)15-19(13-16)24(30)26-20(22(28)21(27)10-11-31-2)14-17-8-6-4-3-5-7-9-17/h4,6-9,12-13,15,20-22,27-28H,3,5,10-11,14H2,1-2H3,(H2,25,29)(H,26,30)/b6-4-,9-7-,17-8+
InChIKeyXXZJUTYCFLOCOC-XLUYVJJZSA-N
XLogP2.89
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

5-acetyl-3-N-[1-(3-fluorophenyl)-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]benzene-1,3-dicarboxamide
CID 142195335
1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 22394850
1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 22394794
5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142195426
5-methyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 21084966
1-N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methylsulfanylheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen
CID 159165603
1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 10302544
2-[(3-chloro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 81323206
2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 113460475
5-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 91187790
1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 20801342
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59067284

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide (CID 142195429) is 3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide is CSCCC(O)C(O)C(CC1=C/C=C\CC/C=C\1)NC(=O)c1cc(C)cc(C(N)=O)c1.
What is the InChIKey of 3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide?
The InChIKey is XXZJUTYCFLOCOC-XLUYVJJZSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-16-12-18(23(25)29)15-19(13-16)24(30)26-20(22(28)21(27)10-11-31-2)14-17-8-6-4-3-5-7-9-17/h4,6-9,12-13,15,20-22,27-28H,3,5,10-11,14H2,1-2H3,(H2,25,29)(H,26,30)/b6-4-,9-7-,17-8+.
What are the key properties of 3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide?
3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 444.60 g/mol, XLogP of 2.89, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-[(1Z,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-3,4-dihydroxy-6-methylsulfanylhexan-2-yl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142195429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).