(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

C31H46N8O7 — CID 160571977

IUPAC(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
SMILESCC[C@@H](C(=O)O)n1ccnc(NCCCN2CCCC2=O)c1=O.CC[C@@H](C(C)=O)n1ccnc(NCCCN2CCCC2=O)c1=O
InChIInChI=1S/C16H24N4O3.C15H22N4O4/c1-3-13(12(2)21)20-11-8-18-15(16(20)23)17-7-5-10-19-9-4-6-14(19)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/h8,11,13H,3-7,9-10H2,1-2H3,(H,17,18);7,10-11H,2-6,8-9H2,1H3,(H,16,17)(H,22,23)/t13-;11-/m00/s1
InChIKeyRAQZAABTUJYNHL-DMGMNCNXSA-N
MW642.76 g/mol
LogP1.91
Rot. Bonds16

About (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

(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 (PubChem CID 160571977) has the molecular formula C31H46N8O7 and a molecular weight of 642.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160571977
Molecular FormulaC31H46N8O7
Molecular Weight642.76 g/mol
Exact Mass642.35
IUPAC Name(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
SMILESCC[C@@H](C(=O)O)n1ccnc(NCCCN2CCCC2=O)c1=O.CC[C@@H](C(C)=O)n1ccnc(NCCCN2CCCC2=O)c1=O
InChIInChI=1S/C16H24N4O3.C15H22N4O4/c1-3-13(12(2)21)20-11-8-18-15(16(20)23)17-7-5-10-19-9-4-6-14(19)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/h8,11,13H,3-7,9-10H2,1-2H3,(H,17,18);7,10-11H,2-6,8-9H2,1H3,(H,16,17)(H,22,23)/t13-;11-/m00/s1
InChIKeyRAQZAABTUJYNHL-DMGMNCNXSA-N
XLogP1.91
TPSA188.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S)-2-[2-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-1-yl]butanoic acid
CID 59909437
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C(=O)O)n1ccnc(NCCCN2CCCC2=O)c1=O.CC[C@@H](C(C)=O)n1ccnc(NCCCN2CCCC2=O)c1=O.
What is the InChIKey of (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?
The InChIKey is RAQZAABTUJYNHL-DMGMNCNXSA-N. The full InChI is InChI=1S/C16H24N4O3.C15H22N4O4/c1-3-13(12(2)21)20-11-8-18-15(16(20)23)17-7-5-10-19-9-4-6-14(19)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/h8,11,13H,3-7,9-10H2,1-2H3,(H,17,18);7,10-11H,2-6,8-9H2,1H3,(H,16,17)(H,22,23)/t13-;11-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 642.76 g/mol, XLogP of 1.91, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160571977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).