methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C25H36N2O6S — CID 93145580

IUPACmethyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOCCCN([C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H36N2O6S/c1-8-26-19(5)22(18(4)23(26)25(29)32-7)24(28)20(6)27(15-10-16-33-9-2)34(30,31)21-13-11-17(3)12-14-21/h11-14,20H,8-10,15-16H2,1-7H3/t20-/m0/s1
InChIKeyQTXFYRKLCMRPRD-FQEVSTJZSA-N
MW492.64 g/mol
LogP3.91
Rot. Bonds12

About methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 93145580) has the molecular formula C25H36N2O6S and a molecular weight of 492.64 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID93145580
Molecular FormulaC25H36N2O6S
Molecular Weight492.64 g/mol
Exact Mass492.23
IUPAC Namemethyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOCCCN([C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H36N2O6S/c1-8-26-19(5)22(18(4)23(26)25(29)32-7)24(28)20(6)27(15-10-16-33-9-2)34(30,31)21-13-11-17(3)12-14-21/h11-14,20H,8-10,15-16H2,1-7H3/t20-/m0/s1
InChIKeyQTXFYRKLCMRPRD-FQEVSTJZSA-N
XLogP3.91
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 93145580) is methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOCCCN([C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is QTXFYRKLCMRPRD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H36N2O6S/c1-8-26-19(5)22(18(4)23(26)25(29)32-7)24(28)20(6)27(15-10-16-33-9-2)34(30,31)21-13-11-17(3)12-14-21/h11-14,20H,8-10,15-16H2,1-7H3/t20-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 492.64 g/mol, XLogP of 3.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[3-ethoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 93145580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).