ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H28N2O5 — CID 93141252

IUPACethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CCCOC)C(C)=O)c1C
InChIInChI=1S/C18H28N2O5/c1-7-25-18(23)16-11(2)15(12(3)19-16)17(22)13(4)20(14(5)21)9-8-10-24-6/h13,19H,7-10H2,1-6H3/t13-/m1/s1
InChIKeyNRRCFTYTFQYKIP-CYBMUJFWSA-N
MW352.43 g/mol
LogP2.26
Rot. Bonds9

About ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 93141252) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID93141252
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Nameethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CCCOC)C(C)=O)c1C
InChIInChI=1S/C18H28N2O5/c1-7-25-18(23)16-11(2)15(12(3)19-16)17(22)13(4)20(14(5)21)9-8-10-24-6/h13,19H,7-10H2,1-6H3/t13-/m1/s1
InChIKeyNRRCFTYTFQYKIP-CYBMUJFWSA-N
XLogP2.26
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822503
ethyl 4-[2-[acetyl(propyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674423
ethyl 4-[(2S)-2-[2-methoxyethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93139955
ethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674413
ethyl 4-[(2R)-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93140008
ethyl 4-[(2S)-2-[furan-2-carbonyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141251
methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141567
ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130587
ethyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674558
ethyl 4-[(2S)-2-[acetyl(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141761
ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42800464
methyl 4-[2-[ethylcarbamoyl(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 93141252) is ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CCCOC)C(C)=O)c1C.
What is the InChIKey of ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NRRCFTYTFQYKIP-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-7-25-18(23)16-11(2)15(12(3)19-16)17(22)13(4)20(14(5)21)9-8-10-24-6/h13,19H,7-10H2,1-6H3/t13-/m1/s1.
What are the key properties of ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93141252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).