(2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide

C20H29N3O3 — CID 72907895

IUPAC(2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C)c(O)c2)CN1CC=C(C)C
InChIInChI=1S/C20H29N3O3/c1-5-21-20(26)17-11-16(12-23(17)9-8-13(2)3)22-19(25)15-7-6-14(4)18(24)10-15/h6-8,10,16-17,24H,5,9,11-12H2,1-4H3,(H,21,26)(H,22,25)/t16-,17+/m1/s1
InChIKeyCUQHZNHDMBKPOH-SJORKVTESA-N
MW359.47 g/mol
LogP1.98
Rot. Bonds6

About (2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide

(2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide (PubChem CID 72907895) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
PubChem CID72907895
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C)c(O)c2)CN1CC=C(C)C
InChIInChI=1S/C20H29N3O3/c1-5-21-20(26)17-11-16(12-23(17)9-8-13(2)3)22-19(25)15-7-6-14(4)18(24)10-15/h6-8,10,16-17,24H,5,9,11-12H2,1-4H3,(H,21,26)(H,22,25)/t16-,17+/m1/s1
InChIKeyCUQHZNHDMBKPOH-SJORKVTESA-N
XLogP1.98
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide
CID 72865853
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 72883115
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide
CID 72857859
(2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide
CID 91940656
(2S,4S)-N-ethyl-4-[(2-phenylbenzoyl)amino]-1-prop-2-enylpyrrolidine-2-carboxamide
CID 72890005
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-ethyl-4-[[3-(3-fluorophenyl)benzoyl]amino]-1-methylpyrrolidine-2-carboxamide
CID 156607245
(2S,4S)-N-ethyl-4-[(2-hydroxyacetyl)amino]-1-[(6-methylquinolin-5-yl)methyl]pyrrolidine-2-carboxamide
CID 72847976
(2S,4S)-N-ethyl-4-(furan-3-carbonylamino)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72885911
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
CID 72933843
N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
CID 156606803

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide (CID 72907895) is (2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C)c(O)c2)CN1CC=C(C)C.
What is the InChIKey of (2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide?
The InChIKey is CUQHZNHDMBKPOH-SJORKVTESA-N. The full InChI is InChI=1S/C20H29N3O3/c1-5-21-20(26)17-11-16(12-23(17)9-8-13(2)3)22-19(25)15-7-6-14(4)18(24)10-15/h6-8,10,16-17,24H,5,9,11-12H2,1-4H3,(H,21,26)(H,22,25)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72907895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).