1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C31H53N3O5 — CID 23577932

IUPAC1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(CC(C)C)C(O)C(O)C(C(=O)NCC(C)C)C(C)C)c1
InChIInChI=1S/C31H53N3O5/c1-10-12-34(13-11-2)31(39)24-16-22(9)15-23(17-24)29(37)33-25(14-19(3)4)27(35)28(36)26(21(7)8)30(38)32-18-20(5)6/h15-17,19-21,25-28,35-36H,10-14,18H2,1-9H3,(H,32,38)(H,33,37)
InChIKeyGOEXNBGONVTCHG-UHFFFAOYSA-N
MW547.78 g/mol
LogP4.17
Rot. Bonds16

About 1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23577932) has the molecular formula C31H53N3O5 and a molecular weight of 547.78 g/mol. Its IUPAC name is 1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID23577932
Molecular FormulaC31H53N3O5
Molecular Weight547.78 g/mol
Exact Mass547.40
IUPAC Name1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(CC(C)C)C(O)C(O)C(C(=O)NCC(C)C)C(C)C)c1
InChIInChI=1S/C31H53N3O5/c1-10-12-34(13-11-2)31(39)24-16-22(9)15-23(17-24)29(37)33-25(14-19(3)4)27(35)28(36)26(21(7)8)30(38)32-18-20(5)6/h15-17,19-21,25-28,35-36H,10-14,18H2,1-9H3,(H,32,38)(H,33,37)
InChIKeyGOEXNBGONVTCHG-UHFFFAOYSA-N
XLogP4.17
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.78
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608182
1-N-[(2S)-1-(3,5-difluorophenyl)-3-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10239807
1-N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 58635624
1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209613
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608684
1-N-(1-amino-2-hydroxy-6-methylhept-6-en-3-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142106646
1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide
CID 69295566
1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 23577953
1-N-(4-benzamido-2,3-dihydroxy-6-methoxyhexyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205597
1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168037
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-(4-methylpentanoyl)hydrazinyl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419348
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxybutan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609117

Frequently Asked Questions

What is the IUPAC name of 1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23577932) is 1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(CC(C)C)C(O)C(O)C(C(=O)NCC(C)C)C(C)C)c1.
What is the InChIKey of 1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is GOEXNBGONVTCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O5/c1-10-12-34(13-11-2)31(39)24-16-22(9)15-23(17-24)29(37)33-25(14-19(3)4)27(35)28(36)26(21(7)8)30(38)32-18-20(5)6/h15-17,19-21,25-28,35-36H,10-14,18H2,1-9H3,(H,32,38)(H,33,37).
What are the key properties of 1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 547.78 g/mol, XLogP of 4.17, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23577932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).