[1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide

C25H32N7O5- — CID 142039028

About [1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide

[1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide (PubChem CID 142039028) has the molecular formula C25H32N7O5- and a molecular weight of 510.58 g/mol. Its IUPAC name is [1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide.

Molecular Properties

• Compound Name: [1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide
• PubChem CID: 142039028
• Molecular Formula: C25H32N7O5-
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.25
• IUPAC Name: [1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide
• SMILES: [H]/N=C(\C)C(=[N-])CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)Cc2ccccc2)c1=O
• InChI: InChI=1S/C25H32N7O5/c1-4-20(32-11-10-28-23(25(32)37)29-13-18(27)16(2)26)24(36)30-19(12-22(34)35)21(33)15-31(3)14-17-8-6-5-7-9-17/h5-11,19-20,26H,4,12-15H2,1-3H3,(H,28,29)(H,30,36)(H,34,35)/q-1/b26-16+
• InChIKey: VXONVLHJFJZBPQ-WGOQTCKBSA-N
• XLogP: 1.32
• TPSA: 179.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?

The IUPAC name of [1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide (CID 142039028) is [1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide.

What is the SMILES notation for [1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?

The canonical SMILES for [1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide is [H]/N=C(\C)C(=[N-])CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)Cc2ccccc2)c1=O.

What is the InChIKey of [1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?

The InChIKey is VXONVLHJFJZBPQ-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H32N7O5/c1-4-20(32-11-10-28-23(25(32)37)29-13-18(27)16(2)26)24(36)30-19(12-22(34)35)21(33)15-31(3)14-17-8-6-5-7-9-17/h5-11,19-20,26H,4,12-15H2,1-3H3,(H,28,29)(H,30,36)(H,34,35)/q-1/b26-16+.

What are the key properties of [1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?

[1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide has a molecular weight of 510.58 g/mol, XLogP of 1.32, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[1-[[4-[benzyl(methyl)amino]-1-carboxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide is sourced from PubChem (CID 142039028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).