[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

C23H29N3O4 — CID 7616920

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)c1C
InChIInChI=1S/C23H29N3O4/c1-6-12-26-16(4)13-19(17(26)5)20(27)14-30-22(28)21(15(2)3)25-23(29)24-18-10-8-7-9-11-18/h6-11,13,15,21H,1,12,14H2,2-5H3,(H2,24,25,29)/t21-/m0/s1
InChIKeyPVBWPMGOCXKJCC-NRFANRHFSA-N
MW411.50 g/mol
LogP3.86
Rot. Bonds9

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7616920) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7616920
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)c1C
InChIInChI=1S/C23H29N3O4/c1-6-12-26-16(4)13-19(17(26)5)20(27)14-30-22(28)21(15(2)3)25-23(29)24-18-10-8-7-9-11-18/h6-11,13,15,21H,1,12,14H2,2-5H3,(H2,24,25,29)/t21-/m0/s1
InChIKeyPVBWPMGOCXKJCC-NRFANRHFSA-N
XLogP3.86
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9492000
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887652
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 3928171
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16565678
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573118
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55304630
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2659489
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617103
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888724
[2-(4-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617308

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7616920) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is C=CCn1c(C)cc(C(=O)COC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is PVBWPMGOCXKJCC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-6-12-26-16(4)13-19(17(26)5)20(27)14-30-22(28)21(15(2)3)25-23(29)24-18-10-8-7-9-11-18/h6-11,13,15,21H,1,12,14H2,2-5H3,(H2,24,25,29)/t21-/m0/s1.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 411.50 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 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)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7616920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).