ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C27H31N3O5 — CID 93141769

IUPACethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)[C@H](C)N(CCc2ccccn2)C(=O)c2ccc(OC)cc2)c1C
InChIInChI=1S/C27H31N3O5/c1-6-35-27(33)24-17(2)23(18(3)29-24)25(31)19(4)30(16-14-21-9-7-8-15-28-21)26(32)20-10-12-22(34-5)13-11-20/h7-13,15,19,29H,6,14,16H2,1-5H3/t19-/m0/s1
InChIKeyXPQSYDSOZMJOSB-IBGZPJMESA-N
MW477.56 g/mol
LogP4.17
Rot. Bonds10

About ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 93141769) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID93141769
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Nameethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)[C@H](C)N(CCc2ccccn2)C(=O)c2ccc(OC)cc2)c1C
InChIInChI=1S/C27H31N3O5/c1-6-35-27(33)24-17(2)23(18(3)29-24)25(31)19(4)30(16-14-21-9-7-8-15-28-21)26(32)20-10-12-22(34-5)13-11-20/h7-13,15,19,29H,6,14,16H2,1-5H3/t19-/m0/s1
InChIKeyXPQSYDSOZMJOSB-IBGZPJMESA-N
XLogP4.17
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141776
ethyl 4-[(2S)-2-[benzoyl(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141775
ethyl 4-[(2S)-2-[acetyl(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141761
ethyl 4-[(2R)-2-[(4-fluorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141850
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141866
ethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674413
ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674433
ethyl 3,5-dimethyl-4-[(2R)-2-[2-methylpropanoyl(pyridin-2-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141854
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141858
methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42675024
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822625
ethyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674780

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 93141769) is ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)[C@H](C)N(CCc2ccccn2)C(=O)c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XPQSYDSOZMJOSB-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N3O5/c1-6-35-27(33)24-17(2)23(18(3)29-24)25(31)19(4)30(16-14-21-9-7-8-15-28-21)26(32)20-10-12-22(34-5)13-11-20/h7-13,15,19,29H,6,14,16H2,1-5H3/t19-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93141769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).