[1-[[4-[1-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide

C24H28F2N7O5- — CID 142039070

About [1-[[4-[1-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide

[1-[[4-[1-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide (PubChem CID 142039070) has the molecular formula C24H28F2N7O5- and a molecular weight of 532.53 g/mol. Its IUPAC name is [1-[[4-[1-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-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-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide
• PubChem CID: 142039070
• Molecular Formula: C24H28F2N7O5-
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.21
• IUPAC Name: [1-[[4-[1-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-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)CNCc2c(F)cccc2F)c1=O
• InChI: InChI=1S/C24H28F2N7O5/c1-3-19(33-8-7-30-22(24(33)38)31-11-17(28)13(2)27)23(37)32-18(9-21(35)36)20(34)12-29-10-14-15(25)5-4-6-16(14)26/h4-8,18-19,27,29H,3,9-12H2,1-2H3,(H,30,31)(H,32,37)(H,35,36)/q-1/b27-13+
• InChIKey: ZYRLVDHQNMWJTC-UVHMKAGCSA-N
• XLogP: 1.25
• TPSA: 188.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	5
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-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-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-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide (CID 142039070) is [1-[[4-[1-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-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-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-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-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-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)CNCc2c(F)cccc2F)c1=O.

What is the InChIKey of [1-[[4-[1-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?

The InChIKey is ZYRLVDHQNMWJTC-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H28F2N7O5/c1-3-19(33-8-7-30-22(24(33)38)31-11-17(28)13(2)27)23(37)32-18(9-21(35)36)20(34)12-29-10-14-15(25)5-4-6-16(14)26/h4-8,18-19,27,29H,3,9-12H2,1-2H3,(H,30,31)(H,32,37)(H,35,36)/q-1/b27-13+.

What are the key properties of [1-[[4-[1-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?

[1-[[4-[1-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide has a molecular weight of 532.53 g/mol, XLogP of 1.25, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[1-[[1-carboxy-4-[(2,6-difluorophenyl)methylamino]-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide is sourced from PubChem (CID 142039070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).