2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

C24H39N3O6S — CID 130374277

IUPAC2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C24H39N3O6S/c1-9-15(6)21(26-20(29)10-13(2)3)23(30)27(8)18(14(4)5)11-19(33-16(7)28)22-25-17(12-34-22)24(31)32/h12-15,18-19,21H,9-11H2,1-8H3,(H,26,29)(H,31,32)/t15-,18?,19+,21-/m0/s1
InChIKeyHOROEFFQKPSTEU-VRHFOQNVSA-N
MW497.66 g/mol
LogP3.90
Rot. Bonds13

About 2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 130374277) has the molecular formula C24H39N3O6S and a molecular weight of 497.66 g/mol. Its IUPAC name is 2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID130374277
Molecular FormulaC24H39N3O6S
Molecular Weight497.66 g/mol
Exact Mass497.26
IUPAC Name2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C24H39N3O6S/c1-9-15(6)21(26-20(29)10-13(2)3)23(30)27(8)18(14(4)5)11-19(33-16(7)28)22-25-17(12-34-22)24(31)32/h12-15,18-19,21H,9-11H2,1-8H3,(H,26,29)(H,31,32)/t15-,18?,19+,21-/m0/s1
InChIKeyHOROEFFQKPSTEU-VRHFOQNVSA-N
XLogP3.90
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 130343000
2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 157355167
methyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 129195716
[(1R,3R)-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-1-[4-(hydroxycarbamoyl)-1,3-thiazol-2-yl]-4-methylpentyl] acetate
CID 146638039
[(1R,3R)-1-(4-carbamoyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
CID 175865111
[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 59197625
(2,3,4,5,6-pentafluorophenyl) 2-[1-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 146592531
[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]pentanoyl]amino]-1-(4-methyl-1,3-thiazol-2-yl)pentyl] acetate
CID 155014305
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949473
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 130382834
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521602
(2S)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(pyridine-2-carbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylbicyclo[1.1.1]pentane-1-carboxylic acid
CID 134494017

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 130374277) is 2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HOROEFFQKPSTEU-VRHFOQNVSA-N. The full InChI is InChI=1S/C24H39N3O6S/c1-9-15(6)21(26-20(29)10-13(2)3)23(30)27(8)18(14(4)5)11-19(33-16(7)28)22-25-17(12-34-22)24(31)32/h12-15,18-19,21H,9-11H2,1-8H3,(H,26,29)(H,31,32)/t15-,18?,19+,21-/m0/s1.
What are the key properties of 2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 497.66 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 130374277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).