4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid

C30H39NO9S — CID 157319519

IUPAC4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCO[C@@H]1[C@H](OC(=O)CC(=O)CSc2cccc(NC(=O)CCC(=O)O)c2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C30H39NO9S/c1-18(2)8-9-23-29(3,40-23)28-27(37-4)22(12-13-30(28)17-38-30)39-26(36)15-20(32)16-41-21-7-5-6-19(14-21)31-24(33)10-11-25(34)35/h5-8,14,22-23,27-28H,9-13,15-17H2,1-4H3,(H,31,33)(H,34,35)/t22-,23-,27-,28-,29-,30+/m1/s1
InChIKeyOBBSFIBSTVGPSU-VIFJTDLLSA-N
MW589.71 g/mol
LogP4.16
Rot. Bonds14

About 4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 157319519) has the molecular formula C30H39NO9S and a molecular weight of 589.71 g/mol. Its IUPAC name is 4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID157319519
Molecular FormulaC30H39NO9S
Molecular Weight589.71 g/mol
Exact Mass589.23
IUPAC Name4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCO[C@@H]1[C@H](OC(=O)CC(=O)CSc2cccc(NC(=O)CCC(=O)O)c2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C30H39NO9S/c1-18(2)8-9-23-29(3,40-23)28-27(37-4)22(12-13-30(28)17-38-30)39-26(36)15-20(32)16-41-21-7-5-6-19(14-21)31-24(33)10-11-25(34)35/h5-8,14,22-23,27-28H,9-13,15-17H2,1-4H3,(H,31,33)(H,34,35)/t22-,23-,27-,28-,29-,30+/m1/s1
InChIKeyOBBSFIBSTVGPSU-VIFJTDLLSA-N
XLogP4.16
TPSA144.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[2-[[hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-2-oxoethyl]sulfanylphenyl]-4-oxopentanamide
CID 143815051
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate
CID 158838101
6-[4-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]amino]-2,4-dioxobutyl]sulfanylphenyl]-5-oxohexanoic acid
CID 159346254
[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate
CID 89440988
[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate
CID 16734438
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(tert-butylamino)acetate
CID 10294128
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
CID 123416256
[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate
CID 158489485
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(pentylamino)acetate
CID 23547027
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2,2-dimethylpropanoate
CID 58630479
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,5-dimethyl-1-adamantyl)acetate
CID 177120171
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[(2-methoxy-2-methylpropyl)amino]acetate
CID 23547012

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid (CID 157319519) is 4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid is CO[C@@H]1[C@H](OC(=O)CC(=O)CSc2cccc(NC(=O)CCC(=O)O)c2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of 4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is OBBSFIBSTVGPSU-VIFJTDLLSA-N. The full InChI is InChI=1S/C30H39NO9S/c1-18(2)8-9-23-29(3,40-23)28-27(37-4)22(12-13-30(28)17-38-30)39-26(36)15-20(32)16-41-21-7-5-6-19(14-21)31-24(33)10-11-25(34)35/h5-8,14,22-23,27-28H,9-13,15-17H2,1-4H3,(H,31,33)(H,34,35)/t22-,23-,27-,28-,29-,30+/m1/s1.
What are the key properties of 4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 589.71 g/mol, XLogP of 4.16, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2,4-dioxobutyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 157319519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).