methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate

C25H35N5O4S — CID 142903850

About methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate

methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate (PubChem CID 142903850) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate
• PubChem CID: 142903850
• Molecular Formula: C25H35N5O4S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.24
• IUPAC Name: methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate
• SMILES: COC(=O)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NSC)c2OC)cc(C)c1C
• InChI: InChI=1S/C25H35N5O4S/c1-14-9-16(10-21(15(14)2)30(27)13-18(26)24(32)34-7)23(31)28-19-11-17(25(3,4)5)12-20(29-35-8)22(19)33-6/h9-13,29H,26-27H2,1-8H3,(H,28,31)/b18-13-
• InChIKey: QQORHJJDECKGCP-AQTBWJFISA-N
• XLogP: 4.20
• TPSA: 131.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate?

The IUPAC name of methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate (CID 142903850) is methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate.

What is the SMILES notation for methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate?

The canonical SMILES for methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate is COC(=O)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NSC)c2OC)cc(C)c1C.

What is the InChIKey of methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate?

The InChIKey is QQORHJJDECKGCP-AQTBWJFISA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-14-9-16(10-21(15(14)2)30(27)13-18(26)24(32)34-7)23(31)28-19-11-17(25(3,4)5)12-20(29-35-8)22(19)33-6/h9-13,29H,26-27H2,1-8H3,(H,28,31)/b18-13-.

What are the key properties of methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate?

methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate has a molecular weight of 501.65 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2,3-dimethylanilino]prop-2-enoate is sourced from PubChem (CID 142903850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).