N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide

C28H32N10O6 — CID 3286056

About N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide

N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide (PubChem CID 3286056) has the molecular formula C28H32N10O6 and a molecular weight of 604.63 g/mol. Its IUPAC name is N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide
• PubChem CID: 3286056
• Molecular Formula: C28H32N10O6
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.25
• IUPAC Name: N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide
• SMILES: COc1cccc(NC(=O)NC2CCN(C(=O)c3cnccn3)C2C(=O)NC(CCCNC(=O)c2cnccn2)C(N)=O)c1
• InChI: InChI=1S/C28H32N10O6/c1-44-18-5-2-4-17(14-18)35-28(43)37-19-7-13-38(27(42)22-16-31-10-12-33-22)23(19)26(41)36-20(24(29)39)6-3-8-34-25(40)21-15-30-9-11-32-21/h2,4-5,9-12,14-16,19-20,23H,3,6-8,13H2,1H3,(H2,29,39)(H,34,40)(H,36,41)(H2,35,37,43)
• InChIKey: FJGISGHETDZNHU-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 223.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide?

The IUPAC name of N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide (CID 3286056) is N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide is COc1cccc(NC(=O)NC2CCN(C(=O)c3cnccn3)C2C(=O)NC(CCCNC(=O)c2cnccn2)C(N)=O)c1.

What is the InChIKey of N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide?

The InChIKey is FJGISGHETDZNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O6/c1-44-18-5-2-4-17(14-18)35-28(43)37-19-7-13-38(27(42)22-16-31-10-12-33-22)23(19)26(41)36-20(24(29)39)6-3-8-34-25(40)21-15-30-9-11-32-21/h2,4-5,9-12,14-16,19-20,23H,3,6-8,13H2,1H3,(H2,29,39)(H,34,40)(H,36,41)(H2,35,37,43).

What are the key properties of N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide?

N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide has a molecular weight of 604.63 g/mol, XLogP of -0.14, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-4-[[3-[(3-methoxyphenyl)carbamoylamino]-1-(pyrazine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3286056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).