[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

C24H34N2O4 — CID 8888846

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESCCn1c(C)cc(C(=O)COC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C24H34N2O4/c1-5-26-14(2)6-20(16(26)4)21(27)13-30-22(28)15(3)25-23(29)24-10-17-7-18(11-24)9-19(8-17)12-24/h6,15,17-19H,5,7-13H2,1-4H3,(H,25,29)/t15-,17?,18?,19?,24?/m0/s1
InChIKeyTTZAOVKHUCWKRZ-AAUBKWPISA-N
MW414.55 g/mol
LogP3.57
Rot. Bonds7

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (PubChem CID 8888846) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
PubChem CID8888846
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESCCn1c(C)cc(C(=O)COC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C24H34N2O4/c1-5-26-14(2)6-20(16(26)4)21(27)13-30-22(28)15(3)25-23(29)24-10-17-7-18(11-24)9-19(8-17)12-24/h6,15,17-19H,5,7-13H2,1-4H3,(H,25,29)/t15-,17?,18?,19?,24?/m0/s1
InChIKeyTTZAOVKHUCWKRZ-AAUBKWPISA-N
XLogP3.57
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888724
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887652
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 7514403
(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847252
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3963302
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888484
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 7873753
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888609
2-cyclopentyloxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43799424
2-O-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508492
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 29406153

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (CID 8888846) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is CCn1c(C)cc(C(=O)COC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The InChIKey is TTZAOVKHUCWKRZ-AAUBKWPISA-N. The full InChI is InChI=1S/C24H34N2O4/c1-5-26-14(2)6-20(16(26)4)21(27)13-30-22(28)15(3)25-23(29)24-10-17-7-18(11-24)9-19(8-17)12-24/h6,15,17-19H,5,7-13H2,1-4H3,(H,25,29)/t15-,17?,18?,19?,24?/m0/s1.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate has a molecular weight of 414.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8888846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).