[4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate

C46H56N10O11 — CID 162785475

About [4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate

[4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate (PubChem CID 162785475) has the molecular formula C46H56N10O11 and a molecular weight of 925.01 g/mol. Its IUPAC name is [4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate.

Molecular Properties

• Compound Name: [4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate
• PubChem CID: 162785475
• Molecular Formula: C46H56N10O11
• Molecular Weight: 925.01 g/mol
• Exact Mass: 924.41
• IUPAC Name: [4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate
• SMILES: NC(N)=Nc1ccc(OC(=O)c2ccc(OCCNC(=O)CCCC(=O)NCCOCCNC(=O)CCCC(=O)NCCOc3ccc(C(=O)Oc4ccc(N=C(N)N)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C46H56N10O11/c47-45(48)55-33-11-19-37(20-12-33)66-43(61)31-7-15-35(16-8-31)64-29-25-53-41(59)5-1-3-39(57)51-23-27-63-28-24-52-40(58)4-2-6-42(60)54-26-30-65-36-17-9-32(10-18-36)44(62)67-38-21-13-34(14-22-38)56-46(49)50/h7-22H,1-6,23-30H2,(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H4,47,48,55)(H4,49,50,56)
• InChIKey: MMTUJOPGTMVFPV-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 325.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.01
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate?

The IUPAC name of [4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate (CID 162785475) is [4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate.

What is the SMILES notation for [4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate?

The canonical SMILES for [4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate is NC(N)=Nc1ccc(OC(=O)c2ccc(OCCNC(=O)CCCC(=O)NCCOCCNC(=O)CCCC(=O)NCCOc3ccc(C(=O)Oc4ccc(N=C(N)N)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate?

The InChIKey is MMTUJOPGTMVFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N10O11/c47-45(48)55-33-11-19-37(20-12-33)66-43(61)31-7-15-35(16-8-31)64-29-25-53-41(59)5-1-3-39(57)51-23-27-63-28-24-52-40(58)4-2-6-42(60)54-26-30-65-36-17-9-32(10-18-36)44(62)67-38-21-13-34(14-22-38)56-46(49)50/h7-22H,1-6,23-30H2,(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H4,47,48,55)(H4,49,50,56).

What are the key properties of [4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate?

[4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate has a molecular weight of 925.01 g/mol, XLogP of 2.21, 28 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate is sourced from PubChem (CID 162785475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).