(2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C22H26N4O3 — CID 147205876

IUPAC(2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(N)=CC(=O)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2cc[nH]c2)cc1
InChIInChI=1S/C22H26N4O3/c1-15(23)11-19(27)12-21(28)26-10-2-3-20(26)22(29)25-13-16-4-6-17(7-5-16)18-8-9-24-14-18/h4-9,11,14,20,24H,2-3,10,12-13,23H2,1H3,(H,25,29)/t20-/m0/s1
InChIKeyMDTYKXVTMXHFFJ-FQEVSTJZSA-N
MW394.48 g/mol
LogP2.11
Rot. Bonds7

About (2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 147205876) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID147205876
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(N)=CC(=O)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2cc[nH]c2)cc1
InChIInChI=1S/C22H26N4O3/c1-15(23)11-19(27)12-21(28)26-10-2-3-20(26)22(29)25-13-16-4-6-17(7-5-16)18-8-9-24-14-18/h4-9,11,14,20,24H,2-3,10,12-13,23H2,1H3,(H,25,29)/t20-/m0/s1
InChIKeyMDTYKXVTMXHFFJ-FQEVSTJZSA-N
XLogP2.11
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177181720
N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385944
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
1-(2-formamidoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146519093
(2R)-1-acetyl-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 125447070
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 119353518
1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane
CID 170703708
1-acetyl-N-[(6-cyclopentyloxy-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 87005295

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 147205876) is (2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(N)=CC(=O)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2cc[nH]c2)cc1.
What is the InChIKey of (2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MDTYKXVTMXHFFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15(23)11-19(27)12-21(28)26-10-2-3-20(26)22(29)25-13-16-4-6-17(7-5-16)18-8-9-24-14-18/h4-9,11,14,20,24H,2-3,10,12-13,23H2,1H3,(H,25,29)/t20-/m0/s1.
What are the key properties of (2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-amino-3-oxohex-4-enoyl)-N-[[4-(1H-pyrrol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 147205876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).