(2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide

C21H33N7O3 — CID 142039139

IUPAC(2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
SMILES[H]/N=C(CCNc1nccn([C@@H](CC)C(=O)NCC(=O)CN2CCCC2)c1=O)\C(CC)=N\[H]
InChIInChI=1S/C21H33N7O3/c1-3-16(22)17(23)7-8-24-19-21(31)28(12-9-25-19)18(4-2)20(30)26-13-15(29)14-27-10-5-6-11-27/h9,12,18,22-23H,3-8,10-11,13-14H2,1-2H3,(H,24,25)(H,26,30)/b22-16+,23-17-/t18-/m0/s1
InChIKeyBIJCUVJOIMFTRL-QAJAGOQESA-N
MW431.54 g/mol
LogP1.23
Rot. Bonds13

About (2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide

(2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide (PubChem CID 142039139) has the molecular formula C21H33N7O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
PubChem CID142039139
Molecular FormulaC21H33N7O3
Molecular Weight431.54 g/mol
Exact Mass431.26
IUPAC Name(2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
SMILES[H]/N=C(CCNc1nccn([C@@H](CC)C(=O)NCC(=O)CN2CCCC2)c1=O)\C(CC)=N\[H]
InChIInChI=1S/C21H33N7O3/c1-3-16(22)17(23)7-8-24-19-21(31)28(12-9-25-19)18(4-2)20(30)26-13-15(29)14-27-10-5-6-11-27/h9,12,18,22-23H,3-8,10-11,13-14H2,1-2H3,(H,24,25)(H,26,30)/b22-16+,23-17-/t18-/m0/s1
InChIKeyBIJCUVJOIMFTRL-QAJAGOQESA-N
XLogP1.23
TPSA144.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.23
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-[(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
(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
N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-[[(3Z)-3-hydroxyimino-2-methyliminobutyl]amino]-2-oxopyrazin-1-yl]butanamide
CID 136436661
[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
[(Z)-[1-[[4-[1-[[3-[cyclohexyl(methyl)amino]-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium
CID 142039066
2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxopropyl)butanamide
CID 142039095
[1-[[4-[1-[[3-(1,3,4,6,7,8,9,9a-Octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide
CID 142039136
[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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
The IUPAC name of (2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide (CID 142039139) is (2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
The canonical SMILES for (2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide is [H]/N=C(CCNc1nccn([C@@H](CC)C(=O)NCC(=O)CN2CCCC2)c1=O)\C(CC)=N\[H].
What is the InChIKey of (2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
The InChIKey is BIJCUVJOIMFTRL-QAJAGOQESA-N. The full InChI is InChI=1S/C21H33N7O3/c1-3-16(22)17(23)7-8-24-19-21(31)28(12-9-25-19)18(4-2)20(30)26-13-15(29)14-27-10-5-6-11-27/h9,12,18,22-23H,3-8,10-11,13-14H2,1-2H3,(H,24,25)(H,26,30)/b22-16+,23-17-/t18-/m0/s1.
What are the key properties of (2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
(2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide has a molecular weight of 431.54 g/mol, XLogP of 1.23, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide is sourced from PubChem (CID 142039139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).