2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid

C22H37N3O5S — CID 163736921

IUPAC2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESC=N[C@H](C(=O)N(CCC)[C@H](C[C@@H](OCOC)c1nc(C(=O)O)cs1)C(C)C)C(C)CC
InChIInChI=1S/C22H37N3O5S/c1-8-10-25(21(26)19(23-6)15(5)9-2)17(14(3)4)11-18(30-13-29-7)20-24-16(12-31-20)22(27)28/h12,14-15,17-19H,6,8-11,13H2,1-5,7H3,(H,27,28)/t15?,17-,18-,19+/m1/s1
InChIKeyLEKUXSGSLOGYFD-OTHOMEOQSA-N
MW455.62 g/mol
LogP4.27
Rot. Bonds15

About 2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 163736921) has the molecular formula C22H37N3O5S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID163736921
Molecular FormulaC22H37N3O5S
Molecular Weight455.62 g/mol
Exact Mass455.25
IUPAC Name2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESC=N[C@H](C(=O)N(CCC)[C@H](C[C@@H](OCOC)c1nc(C(=O)O)cs1)C(C)C)C(C)CC
InChIInChI=1S/C22H37N3O5S/c1-8-10-25(21(26)19(23-6)15(5)9-2)17(14(3)4)11-18(30-13-29-7)20-24-16(12-31-20)22(27)28/h12,14-15,17-19H,6,8-11,13H2,1-5,7H3,(H,27,28)/t15?,17-,18-,19+/m1/s1
InChIKeyLEKUXSGSLOGYFD-OTHOMEOQSA-N
XLogP4.27
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123476735
2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 147666122
2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid
CID 169450208
methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 157175376
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 129208098
ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 162529878
2-[(1R,3S)-1-hydroxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid;2-[(1R,3S)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 162007197
methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]-(3-oxohexyl)amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 118667923
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)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate
CID 126559878
2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylic acid
CID 137406959
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 163736921) is 2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid is C=N[C@H](C(=O)N(CCC)[C@H](C[C@@H](OCOC)c1nc(C(=O)O)cs1)C(C)C)C(C)CC.
What is the InChIKey of 2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LEKUXSGSLOGYFD-OTHOMEOQSA-N. The full InChI is InChI=1S/C22H37N3O5S/c1-8-10-25(21(26)19(23-6)15(5)9-2)17(14(3)4)11-18(30-13-29-7)20-24-16(12-31-20)22(27)28/h12,14-15,17-19H,6,8-11,13H2,1-5,7H3,(H,27,28)/t15?,17-,18-,19+/m1/s1.
What are the key properties of 2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 455.62 g/mol, XLogP of 4.27, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-(methylideneamino)pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 163736921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).