(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide

C15H23N5O2 — CID 70362258

IUPAC(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide
SMILESC/C=C/CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C15H23N5O2/c1-2-3-6-18-14(21)13-5-4-7-20(13)15(22)12(16)8-11-9-17-10-19-11/h2-3,9-10,12-13H,4-8,16H2,1H3,(H,17,19)(H,18,21)/b3-2+/t12-,13-/m0/s1
InChIKeyLKDURXPSIAERPC-IVPXFZNXSA-N
MW305.38 g/mol
LogP-0.04
Rot. Bonds6

About (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide (PubChem CID 70362258) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide
PubChem CID70362258
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide
SMILESC/C=C/CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C15H23N5O2/c1-2-3-6-18-14(21)13-5-4-7-20(13)15(22)12(16)8-11-9-17-10-19-11/h2-3,9-10,12-13H,4-8,16H2,1H3,(H,17,19)(H,18,21)/b3-2+/t12-,13-/m0/s1
InChIKeyLKDURXPSIAERPC-IVPXFZNXSA-N
XLogP-0.04
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 5-0.04
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)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2R)-3-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 159191538
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18498362
2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid
CID 18498222
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyrrolidine-2-carboxamide
CID 22799148
4-amino-2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18498356
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butane-1,4-diselenolate
CID 177399579
2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18498223
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18498379
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18498301
2-[[5-amino-2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18498334
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18498297
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18260220

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide (CID 70362258) is (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide is C/C=C/CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide?
The InChIKey is LKDURXPSIAERPC-IVPXFZNXSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-2-3-6-18-14(21)13-5-4-7-20(13)15(22)12(16)8-11-9-17-10-19-11/h2-3,9-10,12-13H,4-8,16H2,1H3,(H,17,19)(H,18,21)/b3-2+/t12-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide has a molecular weight of 305.38 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70362258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).