methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H27NO5S2 — CID 7963151

IUPACmethyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCCC[C@H]2CCSS2)c1C
InChIInChI=1S/C19H27NO5S2/c1-11-16(19(23)24-4)12(2)20-17(11)18(22)13(3)25-15(21)8-6-5-7-14-9-10-26-27-14/h13-14,20H,5-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyMDPJJQYUXNQXQU-KGLIPLIRSA-N
MW413.56 g/mol
LogP4.25
Rot. Bonds9

About methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7963151) has the molecular formula C19H27NO5S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7963151
Molecular FormulaC19H27NO5S2
Molecular Weight413.56 g/mol
Exact Mass413.13
IUPAC Namemethyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCCC[C@H]2CCSS2)c1C
InChIInChI=1S/C19H27NO5S2/c1-11-16(19(23)24-4)12(2)20-17(11)18(22)13(3)25-15(21)8-6-5-7-14-9-10-26-27-14/h13-14,20H,5-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyMDPJJQYUXNQXQU-KGLIPLIRSA-N
XLogP4.25
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[2-(2-cyclohexylacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42976556
methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 9003630
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[(2R)-2-[2-(4-fluorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7791597
1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 129028519
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019
methyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633023
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883461
methyl 2,4-dimethyl-5-[2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
CID 55442710
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7963151) is methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCCC[C@H]2CCSS2)c1C.
What is the InChIKey of methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MDPJJQYUXNQXQU-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H27NO5S2/c1-11-16(19(23)24-4)12(2)20-17(11)18(22)13(3)25-15(21)8-6-5-7-14-9-10-26-27-14/h13-14,20H,5-10H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7963151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).