ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C31H43N3O6 — CID 129376658

IUPACethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN(CC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C
InChIInChI=1S/C31H43N3O6/c1-8-39-30(37)26-16(3)28(32-18(26)5)24(35)14-34(20(7)23-13-21-10-11-22(23)12-21)15-25(36)29-17(4)27(19(6)33-29)31(38)40-9-2/h20-23,32-33H,8-15H2,1-7H3/t20-,21-,22-,23-/m0/s1
InChIKeyLZWJSHWXECTYPT-MLCQCVOFSA-N
MW553.70 g/mol
LogP5.12
Rot. Bonds12

About ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 129376658) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID129376658
Molecular FormulaC31H43N3O6
Molecular Weight553.70 g/mol
Exact Mass553.32
IUPAC Nameethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN(CC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C
InChIInChI=1S/C31H43N3O6/c1-8-39-30(37)26-16(3)28(32-18(26)5)24(35)14-34(20(7)23-13-21-10-11-22(23)12-21)15-25(36)29-17(4)27(19(6)33-29)31(38)40-9-2/h20-23,32-33H,8-15H2,1-7H3/t20-,21-,22-,23-/m0/s1
InChIKeyLZWJSHWXECTYPT-MLCQCVOFSA-N
XLogP5.12
TPSA121.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50904979
ethyl 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4969165
ethyl 5-[2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 129375822
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2998809
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1S,2S)-2-methylcyclohexyl]azanium
CID 11924401
ethyl 5-[2-(azepan-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6988712
ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2330321
ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24650103
ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112817284
ethyl 4-[2-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11932781

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 129376658) is ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN(CC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C.
What is the InChIKey of ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LZWJSHWXECTYPT-MLCQCVOFSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-8-39-30(37)26-16(3)28(32-18(26)5)24(35)14-34(20(7)23-13-21-10-11-22(23)12-21)15-25(36)29-17(4)27(19(6)33-29)31(38)40-9-2/h20-23,32-33H,8-15H2,1-7H3/t20-,21-,22-,23-/m0/s1.
What are the key properties of ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 553.70 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 129376658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).