diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium

C45H44N5O6+ — CID 135985620

About diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium

diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium (PubChem CID 135985620) has the molecular formula C45H44N5O6+ and a molecular weight of 750.88 g/mol. Its IUPAC name is diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium.

Molecular Properties

• Compound Name: diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium
• PubChem CID: 135985620
• Molecular Formula: C45H44N5O6+
• Molecular Weight: 750.88 g/mol
• Exact Mass: 750.33
• IUPAC Name: diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium
• SMILES: C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)ccc2ccccc12
• InChI: InChI=1S/C45H43N5O6/c1-2-26-54-38-23-21-31-14-6-8-18-35(31)41(38)42-36-19-9-7-15-32(36)22-24-39(42)55-29-40(51)50-37(20-11-25-48-45(46)47)43(52)49-34-17-10-16-33(27-34)44(53)56-28-30-12-4-3-5-13-30/h2-10,12-19,21-24,27,37H,1,11,20,25-26,28-29H2,(H,49,52)(H,50,51)(H4,46,47,48)/p+1/t37-/m1/s1
• InChIKey: QLBFUNMOXSDUCA-DIPNUNPCSA-O
• XLogP: 5.22
• TPSA: 168.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.88
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium?

The IUPAC name of diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium (CID 135985620) is diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium.

What is the SMILES notation for diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium?

The canonical SMILES for diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium is C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)ccc2ccccc12.

What is the InChIKey of diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium?

The InChIKey is QLBFUNMOXSDUCA-DIPNUNPCSA-O. The full InChI is InChI=1S/C45H43N5O6/c1-2-26-54-38-23-21-31-14-6-8-18-35(31)41(38)42-36-19-9-7-15-32(36)22-24-39(42)55-29-40(51)50-37(20-11-25-48-45(46)47)43(52)49-34-17-10-16-33(27-34)44(53)56-28-30-12-4-3-5-13-30/h2-10,12-19,21-24,27,37H,1,11,20,25-26,28-29H2,(H,49,52)(H,50,51)(H4,46,47,48)/p+1/t37-/m1/s1.

What are the key properties of diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium?

diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium has a molecular weight of 750.88 g/mol, XLogP of 5.22, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium is sourced from PubChem (CID 135985620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).