(2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide

C18H24FN3O4 — CID 155418284

IUPAC(2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide
SMILESO=C(CF)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CC1=CCCC=C1
InChIInChI=1S/C18H24FN3O4/c19-10-14(23)11-21-18(26)15-7-4-8-22(15)17(25)12-20-16(24)9-13-5-2-1-3-6-13/h2,5-6,15H,1,3-4,7-12H2,(H,20,24)(H,21,26)/t15-/m0/s1
InChIKeyZYVGBKGRQTVDOL-HNNXBMFYSA-N
MW365.41 g/mol
LogP0.41
Rot. Bonds8

About (2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide

(2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide (PubChem CID 155418284) has the molecular formula C18H24FN3O4 and a molecular weight of 365.41 g/mol. Its IUPAC name is (2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide
PubChem CID155418284
Molecular FormulaC18H24FN3O4
Molecular Weight365.41 g/mol
Exact Mass365.18
IUPAC Name(2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide
SMILESO=C(CF)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CC1=CCCC=C1
InChIInChI=1S/C18H24FN3O4/c19-10-14(23)11-21-18(26)15-7-4-8-22(15)17(25)12-20-16(24)9-13-5-2-1-3-6-13/h2,5-6,15H,1,3-4,7-12H2,(H,20,24)(H,21,26)/t15-/m0/s1
InChIKeyZYVGBKGRQTVDOL-HNNXBMFYSA-N
XLogP0.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide (CID 155418284) is (2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide is O=C(CF)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CC1=CCCC=C1.
What is the InChIKey of (2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide?
The InChIKey is ZYVGBKGRQTVDOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24FN3O4/c19-10-14(23)11-21-18(26)15-7-4-8-22(15)17(25)12-20-16(24)9-13-5-2-1-3-6-13/h2,5-6,15H,1,3-4,7-12H2,(H,20,24)(H,21,26)/t15-/m0/s1.
What are the key properties of (2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-cyclohexa-1,5-dien-1-ylacetyl)amino]acetyl]-N-(3-fluoro-2-oxopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155418284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).