ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate

C25H34FN5O6S — CID 142903911

About ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate

ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate (PubChem CID 142903911) has the molecular formula C25H34FN5O6S and a molecular weight of 551.64 g/mol. Its IUPAC name is ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate
• PubChem CID: 142903911
• Molecular Formula: C25H34FN5O6S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.22
• IUPAC Name: ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate
• SMILES: CCOC(=O)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NS(C)(=O)=O)c2OC)cc(F)c1C
• InChI: InChI=1S/C25H34FN5O6S/c1-8-37-24(33)18(27)13-31(28)21-10-15(9-17(26)14(21)2)23(32)29-19-11-16(25(3,4)5)12-20(22(19)36-6)30-38(7,34)35/h9-13,30H,8,27-28H2,1-7H3,(H,29,32)/b18-13-
• InChIKey: JKUWCSWSZAFELF-AQTBWJFISA-N
• XLogP: 3.11
• TPSA: 166.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	3.11
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate?

The IUPAC name of ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate (CID 142903911) is ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate.

What is the SMILES notation for ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate?

The canonical SMILES for ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate is CCOC(=O)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NS(C)(=O)=O)c2OC)cc(F)c1C.

What is the InChIKey of ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate?

The InChIKey is JKUWCSWSZAFELF-AQTBWJFISA-N. The full InChI is InChI=1S/C25H34FN5O6S/c1-8-37-24(33)18(27)13-31(28)21-10-15(9-17(26)14(21)2)23(32)29-19-11-16(25(3,4)5)12-20(22(19)36-6)30-38(7,34)35/h9-13,30H,8,27-28H2,1-7H3,(H,29,32)/b18-13-.

What are the key properties of ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate?

ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate has a molecular weight of 551.64 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-3-fluoro-2-methylanilino]prop-2-enoate is sourced from PubChem (CID 142903911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).