ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid

C51H55N5O8S2 — CID 159779131

IUPACethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
SMILESCCOC(=O)Cn1c(-c2ccccc2)cc(Cc2ccccc2S(=O)(=O)N2CCCC2)c1C.[C-]#[N+]c1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c(C)n(CC(=O)O)c1-c1ccccc1
InChIInChI=1S/C26H30N2O4S.C25H25N3O4S/c1-3-32-26(29)19-28-20(2)23(18-24(28)21-11-5-4-6-12-21)17-22-13-7-8-14-25(22)33(30,31)27-15-9-10-16-27;1-18-21(16-20-12-6-7-13-22(20)33(31,32)27-14-8-9-15-27)24(26-2)25(28(18)17-23(29)30)19-10-4-3-5-11-19/h4-8,11-14,18H,3,9-10,15-17,19H2,1-2H3;3-7,10-13H,8-9,14-17H2,1H3,(H,29,30)
InChIKeyNHDAWCXLWJBYRG-UHFFFAOYSA-N
MW930.16 g/mol
LogP8.88
Rot. Bonds15

About ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid

ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid (PubChem CID 159779131) has the molecular formula C51H55N5O8S2 and a molecular weight of 930.16 g/mol. Its IUPAC name is ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Nameethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
PubChem CID159779131
Molecular FormulaC51H55N5O8S2
Molecular Weight930.16 g/mol
Exact Mass929.35
IUPAC Nameethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
SMILESCCOC(=O)Cn1c(-c2ccccc2)cc(Cc2ccccc2S(=O)(=O)N2CCCC2)c1C.[C-]#[N+]c1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c(C)n(CC(=O)O)c1-c1ccccc1
InChIInChI=1S/C26H30N2O4S.C25H25N3O4S/c1-3-32-26(29)19-28-20(2)23(18-24(28)21-11-5-4-6-12-21)17-22-13-7-8-14-25(22)33(30,31)27-15-9-10-16-27;1-18-21(16-20-12-6-7-13-22(20)33(31,32)27-14-8-9-15-27)24(26-2)25(28(18)17-23(29)30)19-10-4-3-5-11-19/h4-8,11-14,18H,3,9-10,15-17,19H2,1-2H3;3-7,10-13H,8-9,14-17H2,1H3,(H,29,30)
InChIKeyNHDAWCXLWJBYRG-UHFFFAOYSA-N
XLogP8.88
TPSA152.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.16
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid?
The IUPAC name of ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid (CID 159779131) is ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid is CCOC(=O)Cn1c(-c2ccccc2)cc(Cc2ccccc2S(=O)(=O)N2CCCC2)c1C.[C-]#[N+]c1c(Cc2ccccc2S(=O)(=O)N2CCCC2)c(C)n(CC(=O)O)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid?
The InChIKey is NHDAWCXLWJBYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S.C25H25N3O4S/c1-3-32-26(29)19-28-20(2)23(18-24(28)21-11-5-4-6-12-21)17-22-13-7-8-14-25(22)33(30,31)27-15-9-10-16-27;1-18-21(16-20-12-6-7-13-22(20)33(31,32)27-14-8-9-15-27)24(26-2)25(28(18)17-23(29)30)19-10-4-3-5-11-19/h4-8,11-14,18H,3,9-10,15-17,19H2,1-2H3;3-7,10-13H,8-9,14-17H2,1H3,(H,29,30).
What are the key properties of ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid?
ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid has a molecular weight of 930.16 g/mol, XLogP of 8.88, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 159779131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).