ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid

C32H48N8O8 — CID 160584940

IUPACethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid
SMILESCCOC(=O)[C@H](CC)n1ccnc(NCCCN2CCCC2=O)c1=O.CC[C@@H](C(=O)O)n1ccnc(NCCCN2CCCC2=O)c1=O
InChIInChI=1S/C17H26N4O4.C15H22N4O4/c1-3-13(17(24)25-4-2)21-12-9-19-15(16(21)23)18-8-6-11-20-10-5-7-14(20)22;1-2-11(15(22)23)19-10-7-17-13(14(19)21)16-6-4-9-18-8-3-5-12(18)20/h9,12-13H,3-8,10-11H2,1-2H3,(H,18,19);7,10-11H,2-6,8-9H2,1H3,(H,16,17)(H,22,23)/t13-;11-/m00/s1
InChIKeyRCGSIUGZMXTYTK-DMGMNCNXSA-N
MW672.78 g/mol
LogP1.89
Rot. Bonds17

About ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid

ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid (PubChem CID 160584940) has the molecular formula C32H48N8O8 and a molecular weight of 672.78 g/mol. Its IUPAC name is ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid.

Molecular Properties

Compound Nameethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid
PubChem CID160584940
Molecular FormulaC32H48N8O8
Molecular Weight672.78 g/mol
Exact Mass672.36
IUPAC Nameethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid
SMILESCCOC(=O)[C@H](CC)n1ccnc(NCCCN2CCCC2=O)c1=O.CC[C@@H](C(=O)O)n1ccnc(NCCCN2CCCC2=O)c1=O
InChIInChI=1S/C17H26N4O4.C15H22N4O4/c1-3-13(17(24)25-4-2)21-12-9-19-15(16(21)23)18-8-6-11-20-10-5-7-14(20)22;1-2-11(15(22)23)19-10-7-17-13(14(19)21)16-6-4-9-18-8-3-5-12(18)20/h9,12-13H,3-8,10-11H2,1-2H3,(H,18,19);7,10-11H,2-6,8-9H2,1H3,(H,16,17)(H,22,23)/t13-;11-/m00/s1
InChIKeyRCGSIUGZMXTYTK-DMGMNCNXSA-N
XLogP1.89
TPSA198.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid with MolForge

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Related Compounds

ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate
CID 59909439
(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid;1-[(3S)-2-oxopentan-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one
CID 160571977

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid?
The IUPAC name of ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid (CID 160584940) is ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid.
What is the SMILES notation for ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid?
The canonical SMILES for ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid is CCOC(=O)[C@H](CC)n1ccnc(NCCCN2CCCC2=O)c1=O.CC[C@@H](C(=O)O)n1ccnc(NCCCN2CCCC2=O)c1=O.
What is the InChIKey of ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid?
The InChIKey is RCGSIUGZMXTYTK-DMGMNCNXSA-N. The full InChI is InChI=1S/C17H26N4O4.C15H22N4O4/c1-3-13(17(24)25-4-2)21-12-9-19-15(16(21)23)18-8-6-11-20-10-5-7-14(20)22;1-2-11(15(22)23)19-10-7-17-13(14(19)21)16-6-4-9-18-8-3-5-12(18)20/h9,12-13H,3-8,10-11H2,1-2H3,(H,18,19);7,10-11H,2-6,8-9H2,1H3,(H,16,17)(H,22,23)/t13-;11-/m00/s1.
What are the key properties of ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid?
ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid has a molecular weight of 672.78 g/mol, XLogP of 1.89, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoate;(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid is sourced from PubChem (CID 160584940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).