(2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide

C19H29N7O3 — CID 142038973

IUPAC(2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NCC(=O)CN2CCCC2)c1=O)\C(C)=N\[H]
InChIInChI=1S/C19H29N7O3/c1-3-16(18(28)24-10-14(27)12-25-7-4-5-8-25)26-9-6-22-17(19(26)29)23-11-15(21)13(2)20/h6,9,16,20-21H,3-5,7-8,10-12H2,1-2H3,(H,22,23)(H,24,28)/b20-13+,21-15-
InChIKeyDDEAFHRRVLOQRU-PLVHLWNTSA-N
MW403.49 g/mol
LogP0.45
Rot. Bonds11

About (2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide

(2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide (PubChem CID 142038973) has the molecular formula C19H29N7O3 and a molecular weight of 403.49 g/mol. Its IUPAC name is (2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
PubChem CID142038973
Molecular FormulaC19H29N7O3
Molecular Weight403.49 g/mol
Exact Mass403.23
IUPAC Name(2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NCC(=O)CN2CCCC2)c1=O)\C(C)=N\[H]
InChIInChI=1S/C19H29N7O3/c1-3-16(18(28)24-10-14(27)12-25-7-4-5-8-25)26-9-6-22-17(19(26)29)23-11-15(21)13(2)20/h6,9,16,20-21H,3-5,7-8,10-12H2,1-2H3,(H,22,23)(H,24,28)/b20-13+,21-15-
InChIKeyDDEAFHRRVLOQRU-PLVHLWNTSA-N
XLogP0.45
TPSA144.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one
CID 22969726
1-[(3S)-2-oxopentan-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrazin-2-one
CID 59125798
N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
CID 88938553
2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
CID 89257532
(2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 89257622
2-[3-[[(3Z)-3-hydroxyimino-2-iminobutyl]amino]-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
CID 136436639
(2S)-N-[3-(7-azabicyclo[2.2.1]heptan-7-yl)-2-oxopropyl]-2-[3-[[(3Z)-3-hydroxyimino-2-iminobutyl]amino]-2-oxopyrazin-1-yl]butanamide
CID 136436641
[3-imino-1-[[3-oxo-4-[(2S)-1-oxo-1-[(2-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]pyrazin-2-yl]amino]butan-2-ylidene]azanide
CID 142038972
N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
CID 142039050
2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
CID 142039095
[4-imino-6-[[3-oxo-4-[(2S)-1-oxo-1-[(2-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]pyrazin-2-yl]amino]hexan-3-ylidene]azanide
CID 142039138
1-Propyl-3-(1-pyrrolidin-1-ylpropan-2-ylamino)pyrazin-2-one
CID 55154882

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
The IUPAC name of (2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide (CID 142038973) is (2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
The canonical SMILES for (2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide is [H]/N=C(CNc1nccn(C(CC)C(=O)NCC(=O)CN2CCCC2)c1=O)\C(C)=N\[H].
What is the InChIKey of (2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
The InChIKey is DDEAFHRRVLOQRU-PLVHLWNTSA-N. The full InChI is InChI=1S/C19H29N7O3/c1-3-16(18(28)24-10-14(27)12-25-7-4-5-8-25)26-9-6-22-17(19(26)29)23-11-15(21)13(2)20/h6,9,16,20-21H,3-5,7-8,10-12H2,1-2H3,(H,22,23)(H,24,28)/b20-13+,21-15-.
What are the key properties of (2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
(2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide has a molecular weight of 403.49 g/mol, XLogP of 0.45, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide is sourced from PubChem (CID 142038973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).