3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

C28H41N7O2S — CID 143110808

About 3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (PubChem CID 143110808) has the molecular formula C28H41N7O2S and a molecular weight of 539.75 g/mol. Its IUPAC name is 3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
• PubChem CID: 143110808
• Molecular Formula: C28H41N7O2S
• Molecular Weight: 539.75 g/mol
• Exact Mass: 539.30
• IUPAC Name: 3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
• SMILES: CCC(=C\N=C(/C)N)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NSC)c2OC)ccc1C
• InChI: InChI=1S/C28H41N7O2S/c1-9-19(15-32-18(3)29)22(30)16-35(31)25-12-20(11-10-17(25)2)27(36)33-23-13-21(28(4,5)6)14-24(34-38-8)26(23)37-7/h10-16,34H,9,30-31H2,1-8H3,(H2,29,32)(H,33,36)/b19-15+,22-16-
• InChIKey: LBJYJRCKYOQKJV-WFMHWKGDSA-N
• XLogP: 5.39
• TPSA: 144.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (CID 143110808) is 3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is CCC(=C\N=C(/C)N)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NSC)c2OC)ccc1C.

What is the InChIKey of 3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The InChIKey is LBJYJRCKYOQKJV-WFMHWKGDSA-N. The full InChI is InChI=1S/C28H41N7O2S/c1-9-19(15-32-18(3)29)22(30)16-35(31)25-12-20(11-10-17(25)2)27(36)33-23-13-21(28(4,5)6)14-24(34-38-8)26(23)37-7/h10-16,34H,9,30-31H2,1-8H3,(H2,29,32)(H,33,36)/b19-15+,22-16-.

What are the key properties of 3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide has a molecular weight of 539.75 g/mol, XLogP of 5.39, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is sourced from PubChem (CID 143110808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).