[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

C19H28N7O3- — CID 142038972

IUPAC[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
SMILES[H]/N=C(\C)C(=[N-])CNc1nccn([C@@H](CC)C(=O)NCC(=O)CN2CCCC2)c1=O
InChIInChI=1S/C19H28N7O3/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/h6,9,16,20H,3-5,7-8,10-12H2,1-2H3,(H,22,23)(H,24,28)/q-1/b20-13+/t16-/m0/s1
InChIKeySBMURTOVCSSLSY-UOEVCUDDSA-N
MW402.48 g/mol
LogP0.44
Rot. Bonds11

About [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

[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 (PubChem CID 142038972) has the molecular formula C19H28N7O3- and a molecular weight of 402.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID142038972
Molecular FormulaC19H28N7O3-
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name[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
SMILES[H]/N=C(\C)C(=[N-])CNc1nccn([C@@H](CC)C(=O)NCC(=O)CN2CCCC2)c1=O
InChIInChI=1S/C19H28N7O3/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/h6,9,16,20H,3-5,7-8,10-12H2,1-2H3,(H,22,23)(H,24,28)/q-1/b20-13+/t16-/m0/s1
InChIKeySBMURTOVCSSLSY-UOEVCUDDSA-N
XLogP0.44
TPSA142.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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
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
3-[(1-Cyclopropylpyrrolidin-3-yl)amino]-1-propylpyrazin-2-one
CID 55156806

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(\C)C(=[N-])CNc1nccn([C@@H](CC)C(=O)NCC(=O)CN2CCCC2)c1=O.
What is the InChIKey of [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?
The InChIKey is SBMURTOVCSSLSY-UOEVCUDDSA-N. The full InChI is InChI=1S/C19H28N7O3/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/h6,9,16,20H,3-5,7-8,10-12H2,1-2H3,(H,22,23)(H,24,28)/q-1/b20-13+/t16-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 402.48 g/mol, XLogP of 0.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 142038972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).