(2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C25H35N7O5 — CID 22877827

About (2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 22877827) has the molecular formula C25H35N7O5 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
• PubChem CID: 22877827
• Molecular Formula: C25H35N7O5
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.27
• IUPAC Name: (2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
• SMILES: COC1=C(C=C(C=C1)/C=C(/C#N)\C2=CC(=C(C(=C2)OC)OC)OC)N.C(C[C@H](C(=O)N)N)CN=C(N)N
• InChI: InChI=1S/C19H20N2O4.C6H15N5O/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3;7-4(5(8)12)2-1-3-11-6(9)10/h5-10H,21H2,1-4H3;4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/b14-7-;/t;4-/m.1/s1
• InChIKey: ZEFRYORWFPQWRE-GZTLRIRFSA-N
• XLogP: —
• TPSA: 220.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: 662

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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 (2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?

The IUPAC name of (2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 22877827) is (2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for (2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?

The canonical SMILES for (2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COC1=C(C=C(C=C1)/C=C(/C#N)\C2=CC(=C(C(=C2)OC)OC)OC)N.C(C[C@H](C(=O)N)N)CN=C(N)N.

What is the InChIKey of (2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?

The InChIKey is ZEFRYORWFPQWRE-GZTLRIRFSA-N. The full InChI is InChI=1S/C19H20N2O4.C6H15N5O/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3;7-4(5(8)12)2-1-3-11-6(9)10/h5-10H,21H2,1-4H3;4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/b14-7-;/t;4-/m.1/s1.

What are the key properties of (2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?

(2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 513.60 g/mol, XLogP of not available, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 22877827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).