4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide

C25H32N6O7S — CID 88938478

IUPAC4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2)c1=O)\C(C)=[N+](/[O-])OC
InChIInChI=1S/C25H32N6O7S/c1-4-20(30-11-10-27-23(25(30)36)28-13-18(26)16(2)31(37)38-3)24(35)29-19(12-22(33)34)21(32)15-39-14-17-8-6-5-7-9-17/h5-11,19-20,26H,4,12-15H2,1-3H3,(H,27,28)(H,29,35)(H,33,34)/b26-18-,31-16+
InChIKeyLQOOOGDIBXZYDY-WREWXBHLSA-N
MW560.63 g/mol
LogP1.62
Rot. Bonds16

About 4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide

4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide (PubChem CID 88938478) has the molecular formula C25H32N6O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is 4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide.

Molecular Properties

Compound Name4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide
PubChem CID88938478
Molecular FormulaC25H32N6O7S
Molecular Weight560.63 g/mol
Exact Mass560.21
IUPAC Name4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2)c1=O)\C(C)=[N+](/[O-])OC
InChIInChI=1S/C25H32N6O7S/c1-4-20(30-11-10-27-23(25(30)36)28-13-18(26)16(2)31(37)38-3)24(35)29-19(12-22(33)34)21(32)15-39-14-17-8-6-5-7-9-17/h5-11,19-20,26H,4,12-15H2,1-3H3,(H,27,28)(H,29,35)(H,33,34)/b26-18-,31-16+
InChIKeyLQOOOGDIBXZYDY-WREWXBHLSA-N
XLogP1.62
TPSA189.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide with MolForge

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Launch Full Analysis

Related Compounds

5-[benzyl(ethyl)amino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
CID 142038951
[(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
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
CID 142039121
N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-(2,3-diiminobutylamino)-5-methyl-2-oxopyrazin-1-yl]butanamide
CID 142039145
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
3-[[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-1-hydroxybutyl]amino]-4-oxo-5-(1-phenylethylamino)pentanoic acid
CID 142039090
N-(3-benzylsulfanyl-2-oxopropyl)-2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxo-5-propan-2-ylpyrazin-1-yl]butanamide
CID 142038998
(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 59954271
(3S)-5-fluoro-4-oxo-3-[2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoylamino]pentanoic acid
CID 87113510
5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid
CID 135830884
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone
CID 162130422
(3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 87064395

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide?
The IUPAC name of 4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide (CID 88938478) is 4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide.
What is the SMILES notation for 4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide?
The canonical SMILES for 4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide is [H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CSCc2ccccc2)c1=O)\C(C)=[N+](/[O-])OC.
What is the InChIKey of 4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide?
The InChIKey is LQOOOGDIBXZYDY-WREWXBHLSA-N. The full InChI is InChI=1S/C25H32N6O7S/c1-4-20(30-11-10-27-23(25(30)36)28-13-18(26)16(2)31(37)38-3)24(35)29-19(12-22(33)34)21(32)15-39-14-17-8-6-5-7-9-17/h5-11,19-20,26H,4,12-15H2,1-3H3,(H,27,28)(H,29,35)(H,33,34)/b26-18-,31-16+.
What are the key properties of 4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide?
4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide has a molecular weight of 560.63 g/mol, XLogP of 1.62, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(4-benzylsulfanyl-1-carboxy-3-oxobutan-2-yl)amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-imino-N-methoxybutan-2-imine oxide is sourced from PubChem (CID 88938478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).