N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide

C25H38N4O6S2 — CID 22136645

IUPACN-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(NC(=O)c1csc(N(C)S(C)(=O)=O)n1)C(O)C(O)C(C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C25H38N4O6S2/c1-15(2)12-18(27-23(32)19-14-36-25(28-19)29(5)37(6,34)35)21(30)22(31)20(16(3)4)24(33)26-13-17-10-8-7-9-11-17/h7-11,14-16,18,20-22,30-31H,12-13H2,1-6H3,(H,26,33)(H,27,32)
InChIKeyTUVJENFLOOUZFY-UHFFFAOYSA-N
MW554.74 g/mol
LogP1.99
Rot. Bonds13

About N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide

N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 22136645) has the molecular formula C25H38N4O6S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
PubChem CID22136645
Molecular FormulaC25H38N4O6S2
Molecular Weight554.74 g/mol
Exact Mass554.22
IUPAC NameN-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(NC(=O)c1csc(N(C)S(C)(=O)=O)n1)C(O)C(O)C(C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C25H38N4O6S2/c1-15(2)12-18(27-23(32)19-14-36-25(28-19)29(5)37(6,34)35)21(30)22(31)20(16(3)4)24(33)26-13-17-10-8-7-9-11-17/h7-11,14-16,18,20-22,30-31H,12-13H2,1-6H3,(H,26,33)(H,27,32)
InChIKeyTUVJENFLOOUZFY-UHFFFAOYSA-N
XLogP1.99
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide
CID 10212446
N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 147138282
N-[(2S,3R,4R,5R)-5-acetamido-6-cyano-3,4-dihydroxy-1-phenylhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10118313
N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 58635591
N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10143904
N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 22051407
N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 58635634
N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene
CID 142205108
N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 10145246
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methoxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10141375
N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 23577916
N-[(3S,4S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-3-[benzylsulfonyl(methyl)amino]benzamide
CID 11787097

Frequently Asked Questions

What is the IUPAC name of N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide (CID 22136645) is N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide is CC(C)CC(NC(=O)c1csc(N(C)S(C)(=O)=O)n1)C(O)C(O)C(C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is TUVJENFLOOUZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O6S2/c1-15(2)12-18(27-23(32)19-14-36-25(28-19)29(5)37(6,34)35)21(30)22(31)20(16(3)4)24(33)26-13-17-10-8-7-9-11-17/h7-11,14-16,18,20-22,30-31H,12-13H2,1-6H3,(H,26,33)(H,27,32).
What are the key properties of N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?
N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 554.74 g/mol, XLogP of 1.99, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 22136645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).