ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate

C26H32N2O4 — CID 42800351

IUPACethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
SMILESC=CCN(C(=O)C1C[C@H]1c1ccccc1)C(C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C
InChIInChI=1S/C26H32N2O4/c1-7-14-28(25(30)21-15-20(21)19-12-10-9-11-13-19)18(5)24(29)22-16(3)23(26(31)32-8-2)27(6)17(22)4/h7,9-13,18,20-21H,1,8,14-15H2,2-6H3/t18?,20-,21?/m0/s1
InChIKeyBTRAKMBXAXYRSU-CKHPTIKVSA-N
MW436.55 g/mol
LogP4.21
Rot. Bonds9

About ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate (PubChem CID 42800351) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
PubChem CID42800351
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Nameethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
SMILESC=CCN(C(=O)C1C[C@H]1c1ccccc1)C(C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C
InChIInChI=1S/C26H32N2O4/c1-7-14-28(25(30)21-15-20(21)19-12-10-9-11-13-19)18(5)24(29)22-16(3)23(26(31)32-8-2)27(6)17(22)4/h7,9-13,18,20-21H,1,8,14-15H2,2-6H3/t18?,20-,21?/m0/s1
InChIKeyBTRAKMBXAXYRSU-CKHPTIKVSA-N
XLogP4.21
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,3,5-trimethyl-4-[(2R)-2-[methyl-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]propanoyl]pyrrole-2-carboxylate
CID 11922989
ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42666698
methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144576
ethyl 4-[2-[cyclobutanecarbonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676003
ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675948
ethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674986
ethyl 4-[2-[cyclobutanecarbonyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42824015
ethyl 4-[2-[cyclobutanecarbonyl(methyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679975
ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42676004
ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679971
methyl 4-[2-[ethyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130139
ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93142356

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate (CID 42800351) is ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate is C=CCN(C(=O)C1C[C@H]1c1ccccc1)C(C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate?
The InChIKey is BTRAKMBXAXYRSU-CKHPTIKVSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-7-14-28(25(30)21-15-20(21)19-12-10-9-11-13-19)18(5)24(29)22-16(3)23(26(31)32-8-2)27(6)17(22)4/h7,9-13,18,20-21H,1,8,14-15H2,2-6H3/t18?,20-,21?/m0/s1.
What are the key properties of ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42800351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).