N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C25H37N7O6S2 — CID 142990536

About N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide

N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 142990536) has the molecular formula C25H37N7O6S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 142990536
• Molecular Formula: C25H37N7O6S2
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.22
• IUPAC Name: N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCC1(CN(CC(=O)NCC(=O)C(N)=O)C(=O)C(NC(=O)CNC(=O)c2cnccn2)C(C)(C)C)SCCCS1
• InChI: InChI=1S/C25H37N7O6S2/c1-5-25(39-9-6-10-40-25)15-32(14-19(35)29-12-17(33)21(26)36)23(38)20(24(2,3)4)31-18(34)13-30-22(37)16-11-27-7-8-28-16/h7-8,11,20H,5-6,9-10,12-15H2,1-4H3,(H2,26,36)(H,29,35)(H,30,37)(H,31,34)
• InChIKey: DUQRJQCPFWACKG-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 193.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 142990536) is N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is CCC1(CN(CC(=O)NCC(=O)C(N)=O)C(=O)C(NC(=O)CNC(=O)c2cnccn2)C(C)(C)C)SCCCS1.

What is the InChIKey of N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is DUQRJQCPFWACKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O6S2/c1-5-25(39-9-6-10-40-25)15-32(14-19(35)29-12-17(33)21(26)36)23(38)20(24(2,3)4)31-18(34)13-30-22(37)16-11-27-7-8-28-16/h7-8,11,20H,5-6,9-10,12-15H2,1-4H3,(H2,26,36)(H,29,35)(H,30,37)(H,31,34).

What are the key properties of N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide?

N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 595.75 g/mol, XLogP of -0.29, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[[2-[(3-amino-2,3-dioxopropyl)amino]-2-oxoethyl]-[(2-ethyl-1,3-dithian-2-yl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 142990536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).