acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C31H43N7O7 — CID 158005359

About acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 158005359) has the molecular formula C31H43N7O7 and a molecular weight of 625.73 g/mol. Its IUPAC name is acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
• PubChem CID: 158005359
• Molecular Formula: C31H43N7O7
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.32
• IUPAC Name: acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
• SMILES: CC(=O)O.CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(OCCCC)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C27H35N7O3.2C2H4O2/c1-4-5-10-37-22-12-20(11-21(28)13-22)23-15-32-26(33-17(2)3)27(36)34(23)16-24(35)31-14-18-6-8-19(9-7-18)25(29)30;2*1-2(3)4/h6-9,11-13,15,17H,4-5,10,14,16,28H2,1-3H3,(H3,29,30)(H,31,35)(H,32,33);2*1H3,(H,3,4)
• InChIKey: VENWCKZTJHVNPM-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 235.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The IUPAC name of acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 158005359) is acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

What is the SMILES notation for acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The canonical SMILES for acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is CC(=O)O.CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(OCCCC)c3)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The InChIKey is VENWCKZTJHVNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3.2C2H4O2/c1-4-5-10-37-22-12-20(11-21(28)13-22)23-15-32-26(33-17(2)3)27(36)34(23)16-24(35)31-14-18-6-8-19(9-7-18)25(29)30;2*1-2(3)4/h6-9,11-13,15,17H,4-5,10,14,16,28H2,1-3H3,(H3,29,30)(H,31,35)(H,32,33);2*1H3,(H,3,4).

What are the key properties of acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 625.73 g/mol, XLogP of 3.27, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[6-(3-amino-5-butoxyphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 158005359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).