[(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium

C25H35N8O6+ — CID 142039122

IUPAC[(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium
SMILES[H]/N=C(C)/C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCc2ccccn2)c1=O)=N\[OH2+]
InChIInChI=1S/C25H34N8O6/c1-4-20(33-12-10-28-23(25(33)38)29-14-19(31-39)16(2)26)24(37)30-18(13-22(35)36)21(34)15-32(3)11-8-17-7-5-6-9-27-17/h5-7,9-10,12,18,20,26,39H,4,8,11,13-15H2,1-3H3,(H,28,29)(H,30,37)(H,35,36)/p+1/b26-16+,31-19-
InChIKeyFAFFVBVEIQPFGE-PLLOTECRSA-O
MW543.61 g/mol
LogP-0.18
Rot. Bonds16

About [(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium

[(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium (PubChem CID 142039122) has the molecular formula C25H35N8O6+ and a molecular weight of 543.61 g/mol. Its IUPAC name is [(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium.

Molecular Properties

Compound Name[(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium
PubChem CID142039122
Molecular FormulaC25H35N8O6+
Molecular Weight543.61 g/mol
Exact Mass543.27
IUPAC Name[(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium
SMILES[H]/N=C(C)/C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCc2ccccn2)c1=O)=N\[OH2+]
InChIInChI=1S/C25H34N8O6/c1-4-20(33-12-10-28-23(25(33)38)29-14-19(31-39)16(2)26)24(37)30-18(13-22(35)36)21(34)15-32(3)11-8-17-7-5-6-9-27-17/h5-7,9-10,12,18,20,26,39H,4,8,11,13-15H2,1-3H3,(H,28,29)(H,30,37)(H,35,36)/p+1/b26-16+,31-19-
InChIKeyFAFFVBVEIQPFGE-PLLOTECRSA-O
XLogP-0.18
TPSA205.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[5-tert-butyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid
CID 11467505
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
CID 72958408
2-methyl-3-[methyl(2-pyridin-2-ylethyl)amino]propanoic acid
CID 43538751
5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid
CID 135830884
(3S)-5-fluoro-4-oxo-3-[2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoylamino]pentanoic acid
CID 87113510
N-benzyl-N-methyl-2-pyridin-2-ylethanamine;oxalic acid
CID 17384893
(E)-N,2-dimethyl-N-(2-pyridin-2-ylethyl)but-2-en-1-amine
CID 757307
N-methyl-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)ethanamine;oxalic acid
CID 2845946
1-(5-ethylthiophen-2-yl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone
CID 43228072
3-[methyl(2-pyridin-2-ylethyl)amino]-3-phenylpropanoic acid
CID 63069614
5-benzylsulfanyl-3-[[2-cyclopentyl-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]acetyl]amino]-4-oxopentanoic acid
CID 22969837
2-[butan-2-yl(2-pyridin-2-ylethylcarbamoyl)amino]acetic acid
CID 61184520

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium?
The IUPAC name of [(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium (CID 142039122) is [(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium.
What is the SMILES notation for [(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium?
The canonical SMILES for [(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium is [H]/N=C(C)/C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCc2ccccn2)c1=O)=N\[OH2+].
What is the InChIKey of [(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium?
The InChIKey is FAFFVBVEIQPFGE-PLLOTECRSA-O. The full InChI is InChI=1S/C25H34N8O6/c1-4-20(33-12-10-28-23(25(33)38)29-14-19(31-39)16(2)26)24(37)30-18(13-22(35)36)21(34)15-32(3)11-8-17-7-5-6-9-27-17/h5-7,9-10,12,18,20,26,39H,4,8,11,13-15H2,1-3H3,(H,28,29)(H,30,37)(H,35,36)/p+1/b26-16+,31-19-.
What are the key properties of [(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium?
[(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium has a molecular weight of 543.61 g/mol, XLogP of -0.18, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[[4-[1-[[1-carboxy-4-[methyl(2-pyridin-2-ylethyl)amino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium is sourced from PubChem (CID 142039122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).