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

C32H43NO8S — CID 159346254

IUPAC6-[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
SMILESCO[C@@H]1[C@H](NC(=O)CC(=O)CSc2ccc(CC(=O)CCCC(=O)O)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C32H43NO8S/c1-20(2)8-13-26-31(3,41-26)30-29(39-4)25(14-15-32(30)19-40-32)33-27(36)17-23(35)18-42-24-11-9-21(10-12-24)16-22(34)6-5-7-28(37)38/h8-12,25-26,29-30H,5-7,13-19H2,1-4H3,(H,33,36)(H,37,38)/t25-,26-,29-,30-,31-,32+/m1/s1
InChIKeyZKJRZOPSXWSBLT-QQZPFGQYSA-N
MW601.76 g/mol
LogP4.30
Rot. Bonds16

About 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

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 (PubChem CID 159346254) has the molecular formula C32H43NO8S and a molecular weight of 601.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID159346254
Molecular FormulaC32H43NO8S
Molecular Weight601.76 g/mol
Exact Mass601.27
IUPAC Name6-[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
SMILESCO[C@@H]1[C@H](NC(=O)CC(=O)CSc2ccc(CC(=O)CCCC(=O)O)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C32H43NO8S/c1-20(2)8-13-26-31(3,41-26)30-29(39-4)25(14-15-32(30)19-40-32)33-27(36)17-23(35)18-42-24-11-9-21(10-12-24)16-22(34)6-5-7-28(37)38/h8-12,25-26,29-30H,5-7,13-19H2,1-4H3,(H,33,36)(H,37,38)/t25-,26-,29-,30-,31-,32+/m1/s1
InChIKeyZKJRZOPSXWSBLT-QQZPFGQYSA-N
XLogP4.30
TPSA134.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.76
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1[C@H](NC(=O)CC(=O)CSc2ccc(CC(=O)CCCC(=O)O)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of 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?
The InChIKey is ZKJRZOPSXWSBLT-QQZPFGQYSA-N. The full InChI is InChI=1S/C32H43NO8S/c1-20(2)8-13-26-31(3,41-26)30-29(39-4)25(14-15-32(30)19-40-32)33-27(36)17-23(35)18-42-24-11-9-21(10-12-24)16-22(34)6-5-7-28(37)38/h8-12,25-26,29-30H,5-7,13-19H2,1-4H3,(H,33,36)(H,37,38)/t25-,26-,29-,30-,31-,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 601.76 g/mol, XLogP of 4.30, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159346254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).