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

C22H33N3O2 — CID 72865853

IUPAC(2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide
SMILESCCCc1ccc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC)N(CC=C(C)C)C2)cc1
InChIInChI=1S/C22H33N3O2/c1-5-7-17-8-10-18(11-9-17)21(26)24-19-14-20(22(27)23-6-2)25(15-19)13-12-16(3)4/h8-12,19-20H,5-7,13-15H2,1-4H3,(H,23,27)(H,24,26)/t19-,20+/m1/s1
InChIKeyLOQLWTYWYUBKSO-UXHICEINSA-N
MW371.53 g/mol
LogP2.91
Rot. Bonds8

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

(2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide (PubChem CID 72865853) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide
PubChem CID72865853
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide
SMILESCCCc1ccc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC)N(CC=C(C)C)C2)cc1
InChIInChI=1S/C22H33N3O2/c1-5-7-17-8-10-18(11-9-17)21(26)24-19-14-20(22(27)23-6-2)25(15-19)13-12-16(3)4/h8-12,19-20H,5-7,13-15H2,1-4H3,(H,23,27)(H,24,26)/t19-,20+/m1/s1
InChIKeyLOQLWTYWYUBKSO-UXHICEINSA-N
XLogP2.91
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 ≤ 52.91
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,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
CID 72907895
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-enyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 72883115
(2S,4S)-N-ethyl-4-[(2-phenylbenzoyl)amino]-1-prop-2-enylpyrrolidine-2-carboxamide
CID 72890005
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
3-[3-[(4-propylbenzoyl)amino]cyclobutyl]propanoic acid
CID 166262478
N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 72907535
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 72920956
(2S,4S)-N-ethyl-4-(furan-3-carbonylamino)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72885911
(2S,4S)-N-ethyl-4-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 72871900
N,N-diethyl-1-(3-methylbut-2-enyl)-4-[(5-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
CID 156606803
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2-methoxypyridine-4-carboxamide
CID 72880705

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide (CID 72865853) is (2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide is CCCc1ccc(C(=O)N[C@@H]2C[C@@H](C(=O)NCC)N(CC=C(C)C)C2)cc1.
What is the InChIKey of (2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is LOQLWTYWYUBKSO-UXHICEINSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-5-7-17-8-10-18(11-9-17)21(26)24-19-14-20(22(27)23-6-2)25(15-19)13-12-16(3)4/h8-12,19-20H,5-7,13-15H2,1-4H3,(H,23,27)(H,24,26)/t19-,20+/m1/s1.
What are the key properties of (2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide?
(2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72865853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).