methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate

C46H54N2O8S2 — CID 160519082

IUPACmethyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
SMILESCCC#CCC(C)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)OC)s1.CCC#CCC(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)OC)s1
InChIInChI=1S/2C23H27NO4S/c2*1-4-5-6-8-17(2)20(25)13-10-18-11-15-22(26)24(18)16-7-9-19-12-14-21(29-19)23(27)28-3/h2*10,12-14,17-18,20,25H,4,8,11,15-16H2,1-3H3/b2*13-10+/t17?,18-,20+;17?,18-,20-/m00/s1
InChIKeyQUAPGYTYFIOBNQ-LWIKOWSWSA-N
MW827.08 g/mol
LogP6.47
Rot. Bonds12

About methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate

methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate (PubChem CID 160519082) has the molecular formula C46H54N2O8S2 and a molecular weight of 827.08 g/mol. Its IUPAC name is methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
PubChem CID160519082
Molecular FormulaC46H54N2O8S2
Molecular Weight827.08 g/mol
Exact Mass826.33
IUPAC Namemethyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate
SMILESCCC#CCC(C)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)OC)s1.CCC#CCC(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)OC)s1
InChIInChI=1S/2C23H27NO4S/c2*1-4-5-6-8-17(2)20(25)13-10-18-11-15-22(26)24(18)16-7-9-19-12-14-21(29-19)23(27)28-3/h2*10,12-14,17-18,20,25H,4,8,11,15-16H2,1-3H3/b2*13-10+/t17?,18-,20+;17?,18-,20-/m00/s1
InChIKeyQUAPGYTYFIOBNQ-LWIKOWSWSA-N
XLogP6.47
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.08
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate (CID 160519082) is methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate is CCC#CCC(C)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)OC)s1.CCC#CCC(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate?
The InChIKey is QUAPGYTYFIOBNQ-LWIKOWSWSA-N. The full InChI is InChI=1S/2C23H27NO4S/c2*1-4-5-6-8-17(2)20(25)13-10-18-11-15-22(26)24(18)16-7-9-19-12-14-21(29-19)23(27)28-3/h2*10,12-14,17-18,20,25H,4,8,11,15-16H2,1-3H3/b2*13-10+/t17?,18-,20+;17?,18-,20-/m00/s1.
What are the key properties of methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate?
methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate has a molecular weight of 827.08 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate;methyl 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylate is sourced from PubChem (CID 160519082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).