[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate

C35H49N7O6 — CID 142232614

About [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate

[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate (PubChem CID 142232614) has the molecular formula C35H49N7O6 and a molecular weight of 663.82 g/mol. Its IUPAC name is [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate.

Molecular Properties

• Compound Name: [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
• PubChem CID: 142232614
• Molecular Formula: C35H49N7O6
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.37
• IUPAC Name: [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)OCCC(C)(C)OCCC(C)(C)OC)c3)cnc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C35H49N7O6/c1-22(2)41-31-32(44)42(21-29(43)39-19-23-8-10-24(11-9-23)30(37)38)28(20-40-31)25-16-26(18-27(36)17-25)33(45)47-14-12-35(5,6)48-15-13-34(3,4)46-7/h8-11,16-18,20,22H,12-15,19,21,36H2,1-7H3,(H3,37,38)(H,39,43)(H,40,41)
• InChIKey: VZWULIBGHQKIRZ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 196.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?

The IUPAC name of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate (CID 142232614) is [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate.

What is the SMILES notation for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?

The canonical SMILES for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)OCCC(C)(C)OCCC(C)(C)OC)c3)cnc(NC(C)C)c2=O)cc1.

What is the InChIKey of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?

The InChIKey is VZWULIBGHQKIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O6/c1-22(2)41-31-32(44)42(21-29(43)39-19-23-8-10-24(11-9-23)30(37)38)28(20-40-31)25-16-26(18-27(36)17-25)33(45)47-14-12-35(5,6)48-15-13-34(3,4)46-7/h8-11,16-18,20,22H,12-15,19,21,36H2,1-7H3,(H3,37,38)(H,39,43)(H,40,41).

What are the key properties of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?

[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate has a molecular weight of 663.82 g/mol, XLogP of 4.07, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate is sourced from PubChem (CID 142232614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).