[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

C25H34N2O4 — CID 8888724

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C25H34N2O4/c1-5-6-27-15(2)7-21(17(27)4)22(28)14-31-23(29)16(3)26-24(30)25-11-18-8-19(12-25)10-20(9-18)13-25/h5,7,16,18-20H,1,6,8-14H2,2-4H3,(H,26,30)/t16-,18?,19?,20?,25?/m0/s1
InChIKeyPLPUVIIEZSUSKG-WEKSBHCLSA-N
MW426.56 g/mol
LogP3.74
Rot. Bonds8

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (PubChem CID 8888724) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
PubChem CID8888724
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C25H34N2O4/c1-5-6-27-15(2)7-21(17(27)4)22(28)14-31-23(29)16(3)26-24(30)25-11-18-8-19(12-25)10-20(9-18)13-25/h5,7,16,18-20H,1,6,8-14H2,2-4H3,(H,26,30)/t16-,18?,19?,20?,25?/m0/s1
InChIKeyPLPUVIIEZSUSKG-WEKSBHCLSA-N
XLogP3.74
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (CID 8888724) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is C=CCn1c(C)cc(C(=O)COC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The InChIKey is PLPUVIIEZSUSKG-WEKSBHCLSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-5-6-27-15(2)7-21(17(27)4)22(28)14-31-23(29)16(3)26-24(30)25-11-18-8-19(12-25)10-20(9-18)13-25/h5,7,16,18-20H,1,6,8-14H2,2-4H3,(H,26,30)/t16-,18?,19?,20?,25?/m0/s1.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate has a molecular weight of 426.56 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8888724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).