2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide

C37H53N13O4S2 — CID 123306640

About 2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide

2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide (PubChem CID 123306640) has the molecular formula C37H53N13O4S2 and a molecular weight of 808.05 g/mol. Its IUPAC name is 2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide
• PubChem CID: 123306640
• Molecular Formula: C37H53N13O4S2
• Molecular Weight: 808.05 g/mol
• Exact Mass: 807.38
• IUPAC Name: 2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide
• SMILES: CCc1cnc(C(=O)Nc2cccc(NC(=O)CCCCN=C(N)N)c2SCCN)cc1C(=O)Nc1cccc(NC(=O)CCCCN=C(N)N)c1SCCN
• InChI: InChI=1S/C37H53N13O4S2/c1-2-23-22-46-29(35(54)50-28-12-8-10-26(33(28)56-20-16-39)48-31(52)14-4-6-18-45-37(42)43)21-24(23)34(53)49-27-11-7-9-25(32(27)55-19-15-38)47-30(51)13-3-5-17-44-36(40)41/h7-12,21-22H,2-6,13-20,38-39H2,1H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)(H4,40,41,44)(H4,42,43,45)
• InChIKey: MWIJMHBQSORUMT-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 310.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.05
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide?

The IUPAC name of 2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide (CID 123306640) is 2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide.

What is the SMILES notation for 2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide?

The canonical SMILES for 2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide is CCc1cnc(C(=O)Nc2cccc(NC(=O)CCCCN=C(N)N)c2SCCN)cc1C(=O)Nc1cccc(NC(=O)CCCCN=C(N)N)c1SCCN.

What is the InChIKey of 2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide?

The InChIKey is MWIJMHBQSORUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N13O4S2/c1-2-23-22-46-29(35(54)50-28-12-8-10-26(33(28)56-20-16-39)48-31(52)14-4-6-18-45-37(42)43)21-24(23)34(53)49-27-11-7-9-25(32(27)55-19-15-38)47-30(51)13-3-5-17-44-36(40)41/h7-12,21-22H,2-6,13-20,38-39H2,1H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)(H4,40,41,44)(H4,42,43,45).

What are the key properties of 2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide?

2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide has a molecular weight of 808.05 g/mol, XLogP of 3.01, 23 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-5-ethylpyridine-2,4-dicarboxamide is sourced from PubChem (CID 123306640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).