ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C25H27ClN2O5 — CID 93142356

IUPACethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)[C@H](C)N(Cc2ccco2)C(=O)c2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C25H27ClN2O5/c1-6-32-25(31)22-15(2)21(16(3)27(22)5)23(29)17(4)28(14-20-8-7-13-33-20)24(30)18-9-11-19(26)12-10-18/h7-13,17H,6,14H2,1-5H3/t17-/m0/s1
InChIKeyMAVUIXSDYYLIAJ-KRWDZBQOSA-N
MW470.95 g/mol
LogP4.98
Rot. Bonds8

About ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 93142356) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID93142356
Molecular FormulaC25H27ClN2O5
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC Nameethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)[C@H](C)N(Cc2ccco2)C(=O)c2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C25H27ClN2O5/c1-6-32-25(31)22-15(2)21(16(3)27(22)5)23(29)17(4)28(14-20-8-7-13-33-20)24(30)18-9-11-19(26)12-10-18/h7-13,17H,6,14H2,1-5H3/t17-/m0/s1
InChIKeyMAVUIXSDYYLIAJ-KRWDZBQOSA-N
XLogP4.98
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675948
ethyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674882
methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677434
methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677425
methyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679377
ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
CID 42666689
ethyl 4-[2-[(4-chlorobenzoyl)-ethylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679826
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677604
ethyl 4-[(2R)-2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141804
ethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674986
ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679971
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672188

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 93142356) is ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)[C@H](C)N(Cc2ccco2)C(=O)c2ccc(Cl)cc2)c(C)n1C.
What is the InChIKey of ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is MAVUIXSDYYLIAJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c1-6-32-25(31)22-15(2)21(16(3)27(22)5)23(29)17(4)28(14-20-8-7-13-33-20)24(30)18-9-11-19(26)12-10-18/h7-13,17H,6,14H2,1-5H3/t17-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 470.95 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 93142356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).