1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide

C37H44N18O2 — CID 176917502

About 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide

1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide (PubChem CID 176917502) has the molecular formula C37H44N18O2 and a molecular weight of 772.88 g/mol. Its IUPAC name is 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide
• PubChem CID: 176917502
• Molecular Formula: C37H44N18O2
• Molecular Weight: 772.88 g/mol
• Exact Mass: 772.39
• IUPAC Name: 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide
• SMILES: [H]/N=C(\N)N/N=C(\C)c1cc(NC(=O)c2cc(C#CC3CC3)cc(C(=O)Nc3cc(/C(C)=N/N/C(N)=N/[H])cc(/C(C)=N/N/C(N)=N/[H])c3)c2)cc(/C(C)=N/N/C(N)=N/[H])c1
• InChI: InChI=1S/C37H44N18O2/c1-18(48-52-34(38)39)24-11-25(19(2)49-53-35(40)41)15-30(14-24)46-32(56)28-9-23(8-7-22-5-6-22)10-29(13-28)33(57)47-31-16-26(20(3)50-54-36(42)43)12-27(17-31)21(4)51-55-37(44)45/h9-17,22H,5-6H2,1-4H3,(H,46,56)(H,47,57)(H4,38,39,52)(H4,40,41,53)(H4,42,43,54)(H4,44,45,55)/b48-18+,49-19+,50-20+,51-21+
• InChIKey: FLXOTTMMZNOUGQ-IKZKKDHRSA-N
• XLogP: 1.78
• TPSA: 355.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.88
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide (CID 176917502) is 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide is [H]/N=C(\N)N/N=C(\C)c1cc(NC(=O)c2cc(C#CC3CC3)cc(C(=O)Nc3cc(/C(C)=N/N/C(N)=N/[H])cc(/C(C)=N/N/C(N)=N/[H])c3)c2)cc(/C(C)=N/N/C(N)=N/[H])c1.

What is the InChIKey of 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide?

The InChIKey is FLXOTTMMZNOUGQ-IKZKKDHRSA-N. The full InChI is InChI=1S/C37H44N18O2/c1-18(48-52-34(38)39)24-11-25(19(2)49-53-35(40)41)15-30(14-24)46-32(56)28-9-23(8-7-22-5-6-22)10-29(13-28)33(57)47-31-16-26(20(3)50-54-36(42)43)12-27(17-31)21(4)51-55-37(44)45/h9-17,22H,5-6H2,1-4H3,(H,46,56)(H,47,57)(H4,38,39,52)(H4,40,41,53)(H4,42,43,54)(H4,44,45,55)/b48-18+,49-19+,50-20+,51-21+.

What are the key properties of 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide?

1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide has a molecular weight of 772.88 g/mol, XLogP of 1.78, 12 rotatable bonds, 14 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 176917502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).