methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C22H30N2O5S — CID 93144537

IUPACmethyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOCCCN(C(=O)c1cccs1)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C
InChIInChI=1S/C22H30N2O5S/c1-7-29-12-9-11-24(21(26)17-10-8-13-30-17)16(4)20(25)18-14(2)19(22(27)28-6)23(5)15(18)3/h8,10,13,16H,7,9,11-12H2,1-6H3/t16-/m0/s1
InChIKeyNPDZFVXXAZNXMN-INIZCTEOSA-N
MW434.56 g/mol
LogP3.63
Rot. Bonds10

About methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 93144537) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID93144537
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Namemethyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOCCCN(C(=O)c1cccs1)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C
InChIInChI=1S/C22H30N2O5S/c1-7-29-12-9-11-24(21(26)17-10-8-13-30-17)16(4)20(25)18-14(2)19(22(27)28-6)23(5)15(18)3/h8,10,13,16H,7,9,11-12H2,1-6H3/t16-/m0/s1
InChIKeyNPDZFVXXAZNXMN-INIZCTEOSA-N
XLogP3.63
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.63
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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Related Compounds

methyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677575
methyl 4-[2-[ethyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677454
ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42676004
methyl 4-[(2R)-2-[cyclopropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144399
ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822517
methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676935
methyl 4-[2-[(4-chlorobenzoyl)-(3-ethoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679485
methyl 4-[2-[(3-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677500
methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144441
methyl 1,3,5-trimethyl-4-[(2R)-2-[3-methylbutyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 93144557
methyl 4-[2-[benzoyl(3-methoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679426
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677596

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 93144537) is methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOCCCN(C(=O)c1cccs1)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C.
What is the InChIKey of methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is NPDZFVXXAZNXMN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-7-29-12-9-11-24(21(26)17-10-8-13-30-17)16(4)20(25)18-14(2)19(22(27)28-6)23(5)15(18)3/h8,10,13,16H,7,9,11-12H2,1-6H3/t16-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 3.63, 10 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(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 93144537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).