(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide

C17H28N4O4 — CID 70319230

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C17H28N4O4/c1-5-8-19-15(24)12(22)10-20-14(23)11-7-6-9-21(11)16(25)13(18)17(2,3)4/h5,11,13H,1,6-10,18H2,2-4H3,(H,19,24)(H,20,23)/t11-,13+/m0/s1
InChIKeyZFJGEHMZEOXFIK-WCQYABFASA-N
MW352.44 g/mol
LogP-0.66
Rot. Bonds7

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide (PubChem CID 70319230) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
PubChem CID70319230
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C17H28N4O4/c1-5-8-19-15(24)12(22)10-20-14(23)11-7-6-9-21(11)16(25)13(18)17(2,3)4/h5,11,13H,1,6-10,18H2,2-4H3,(H,19,24)(H,20,23)/t11-,13+/m0/s1
InChIKeyZFJGEHMZEOXFIK-WCQYABFASA-N
XLogP-0.66
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide (CID 70319230) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?
The InChIKey is ZFJGEHMZEOXFIK-WCQYABFASA-N. The full InChI is InChI=1S/C17H28N4O4/c1-5-8-19-15(24)12(22)10-20-14(23)11-7-6-9-21(11)16(25)13(18)17(2,3)4/h5,11,13H,1,6-10,18H2,2-4H3,(H,19,24)(H,20,23)/t11-,13+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide has a molecular weight of 352.44 g/mol, XLogP of -0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70319230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).