[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H26N2O6 — CID 8579412

IUPAC[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C21H26N2O6/c1-11-19(14(4)24)13(3)23-20(11)21(26)29-10-18(25)22-12(2)16-9-15(27-5)7-8-17(16)28-6/h7-9,12,23H,10H2,1-6H3,(H,22,25)/t12-/m0/s1
InChIKeyBLUHQGUDVMFHKP-LBPRGKRZSA-N
MW402.45 g/mol
LogP2.89
Rot. Bonds8

About [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 8579412) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID8579412
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIInChI=1S/C21H26N2O6/c1-11-19(14(4)24)13(3)23-20(11)21(26)29-10-18(25)22-12(2)16-9-15(27-5)7-8-17(16)28-6/h7-9,12,23H,10H2,1-6H3,(H,22,25)/t12-/m0/s1
InChIKeyBLUHQGUDVMFHKP-LBPRGKRZSA-N
XLogP2.89
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41023044
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55390522
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807923
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500450
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019768
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290592
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4790673
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646385
4-acetyl-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 40953604
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 8579412) is [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1.
What is the InChIKey of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BLUHQGUDVMFHKP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-11-19(14(4)24)13(3)23-20(11)21(26)29-10-18(25)22-12(2)16-9-15(27-5)7-8-17(16)28-6/h7-9,12,23H,10H2,1-6H3,(H,22,25)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8579412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).