(2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide

C22H33N3O2 — CID 72902813

IUPAC(2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide
SMILESCC/C=C/CC(=O)N[C@H]1C[C@@H](C(=O)NCC)N(Cc2cc(C)cc(C)c2)C1
InChIInChI=1S/C22H33N3O2/c1-5-7-8-9-21(26)24-19-13-20(22(27)23-6-2)25(15-19)14-18-11-16(3)10-17(4)12-18/h7-8,10-12,19-20H,5-6,9,13-15H2,1-4H3,(H,23,27)(H,24,26)/b8-7+/t19-,20-/m0/s1
InChIKeyJYUDPLJWPKIYRI-RLFQVEEXSA-N
MW371.53 g/mol
LogP2.85
Rot. Bonds8

About (2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide

(2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide (PubChem CID 72902813) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide
PubChem CID72902813
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide
SMILESCC/C=C/CC(=O)N[C@H]1C[C@@H](C(=O)NCC)N(Cc2cc(C)cc(C)c2)C1
InChIInChI=1S/C22H33N3O2/c1-5-7-8-9-21(26)24-19-13-20(22(27)23-6-2)25(15-19)14-18-11-16(3)10-17(4)12-18/h7-8,10-12,19-20H,5-6,9,13-15H2,1-4H3,(H,23,27)(H,24,26)/b8-7+/t19-,20-/m0/s1
InChIKeyJYUDPLJWPKIYRI-RLFQVEEXSA-N
XLogP2.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide
CID 72925389
(2S,4R)-N-ethyl-4-[[2-(4-hydroxyphenyl)acetyl]amino]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72880480
(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-ethylpyrrolidine-2-carboxamide
CID 45220890
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2-methoxypyridine-4-carboxamide
CID 72880705
(2S,4S)-N-ethyl-4-[(5-methylthiophene-3-carbonyl)amino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 72842223
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
CID 72919904
(2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidine-2-carboxamide
CID 72847976
(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
CID 72838677
(2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
CID 72907895
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 72868430
(2S,4S)-4-acetamido-N-ethyl-1-[(3-morpholin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 72923158
(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(1H-indol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 72932254

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide (CID 72902813) is (2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide is CC/C=C/CC(=O)N[C@H]1C[C@@H](C(=O)NCC)N(Cc2cc(C)cc(C)c2)C1.
What is the InChIKey of (2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide?
The InChIKey is JYUDPLJWPKIYRI-RLFQVEEXSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-5-7-8-9-21(26)24-19-13-20(22(27)23-6-2)25(15-19)14-18-11-16(3)10-17(4)12-18/h7-8,10-12,19-20H,5-6,9,13-15H2,1-4H3,(H,23,27)(H,24,26)/b8-7+/t19-,20-/m0/s1.
What are the key properties of (2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide?
(2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3,5-dimethylphenyl)methyl]-N-ethyl-4-[[(E)-hex-3-enoyl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72902813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).