[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

C21H32N7O3- — CID 142039138

IUPAC[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
SMILES[H]/N=C(/CCNc1nccn(C(CC)C(=O)NCC(=O)CN2CCCC2)c1=O)C(=[N-])CC
InChIInChI=1S/C21H32N7O3/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/h9,12,18,23H,3-8,10-11,13-14H2,1-2H3,(H,24,25)(H,26,30)/q-1/b23-17-
InChIKeyHSVXQSFMRIHBSF-QJOMJCCJSA-N
MW430.53 g/mol
LogP1.22
Rot. Bonds13

About [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

[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 (PubChem CID 142039138) has the molecular formula C21H32N7O3- and a molecular weight of 430.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID142039138
Molecular FormulaC21H32N7O3-
Molecular Weight430.53 g/mol
Exact Mass430.26
IUPAC Name[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
SMILES[H]/N=C(/CCNc1nccn(C(CC)C(=O)NCC(=O)CN2CCCC2)c1=O)C(=[N-])CC
InChIInChI=1S/C21H32N7O3/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/h9,12,18,23H,3-8,10-11,13-14H2,1-2H3,(H,24,25)(H,26,30)/q-1/b23-17-
InChIKeyHSVXQSFMRIHBSF-QJOMJCCJSA-N
XLogP1.22
TPSA142.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.22
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 [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2S)-2,6-diamino-1-[1-[(2S)-2,6-diaminohexanoyl]-1H-imidazol-1-ium-2-yl]hexan-1-one
CID 159179463

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(/CCNc1nccn(C(CC)C(=O)NCC(=O)CN2CCCC2)c1=O)C(=[N-])CC.
What is the InChIKey of [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?
The InChIKey is HSVXQSFMRIHBSF-QJOMJCCJSA-N. The full InChI is InChI=1S/C21H32N7O3/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/h9,12,18,23H,3-8,10-11,13-14H2,1-2H3,(H,24,25)(H,26,30)/q-1/b23-17-.
What are the key properties of [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?
[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 has a molecular weight of 430.53 g/mol, XLogP of 1.22, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 142039138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).