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

C25H28N2O3 — CID 7971122

IUPACethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)NC(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C25H28N2O3/c1-5-30-25(29)21-16(2)22(26-17(21)3)24(28)18(4)27-23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,23,26-27H,5H2,1-4H3/t18-/m1/s1
InChIKeyJGGWMCVRDLDSIL-GOSISDBHSA-N
MW404.51 g/mol
LogP4.76
Rot. Bonds8

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

ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7971122) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7971122
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Nameethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)NC(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C25H28N2O3/c1-5-30-25(29)21-16(2)22(26-17(21)3)24(28)18(4)27-23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,23,26-27H,5H2,1-4H3/t18-/m1/s1
InChIKeyJGGWMCVRDLDSIL-GOSISDBHSA-N
XLogP4.76
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
ethyl 5-[2-(benzhydrylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971240
benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
CID 7971126
ethyl 5-[(2R)-2-(2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986611
ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate
CID 7937453
ethyl 5-[(2S)-2-(2-chlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7816032
4-O-ethyl 2-O-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634348
ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41260449
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755533
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476
ethyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8632950
4-O-ethyl 2-O-[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51454432

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7971122) is ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)NC(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JGGWMCVRDLDSIL-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-5-30-25(29)21-16(2)22(26-17(21)3)24(28)18(4)27-23(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,23,26-27H,5H2,1-4H3/t18-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7971122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).