(2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide

C19H24ClN3O3 — CID 146358282

IUPAC(2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC/C=C(\C=C/CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O3/c1-2-14(4-3-9-21)19(26)23-12-16(24)10-17(23)18(25)22-11-13-5-7-15(20)8-6-13/h2-8,16-17,24H,9-12,21H2,1H3,(H,22,25)/b4-3-,14-2+/t16-,17+/m1/s1
InChIKeyAHGQETXKVSNXEG-VKSMTKPZSA-N
MW377.87 g/mol
LogP1.38
Rot. Bonds6

About (2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146358282) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is (2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID146358282
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name(2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC/C=C(\C=C/CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O3/c1-2-14(4-3-9-21)19(26)23-12-16(24)10-17(23)18(25)22-11-13-5-7-15(20)8-6-13/h2-8,16-17,24H,9-12,21H2,1H3,(H,22,25)/b4-3-,14-2+/t16-,17+/m1/s1
InChIKeyAHGQETXKVSNXEG-VKSMTKPZSA-N
XLogP1.38
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 77136388
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 71608952
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 71608949
(2S)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 146357871
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[2-[3-(hydroxymethyl)phenyl]acetyl]pyrrolidine-2-carboxamide
CID 123563649
(2S)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[2-(oxolan-3-yloxy)acetyl]pyrrolidine-2-carboxamide
CID 146358146
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 72734417
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123372926
(2R,4R)-1-acetyl-4-hydroxy-N-[[4-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 136581459
1-(3-amino-4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 123825810
(2R,4R)-2-N-benzyl-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443674
1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 123971615

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146358282) is (2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide is C/C=C(\C=C/CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is AHGQETXKVSNXEG-VKSMTKPZSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-2-14(4-3-9-21)19(26)23-12-16(24)10-17(23)18(25)22-11-13-5-7-15(20)8-6-13/h2-8,16-17,24H,9-12,21H2,1H3,(H,22,25)/b4-3-,14-2+/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 377.87 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146358282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).