methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate

C23H30ClN5O6S — CID 142903981

About methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate

methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate (PubChem CID 142903981) has the molecular formula C23H30ClN5O6S and a molecular weight of 540.04 g/mol. Its IUPAC name is methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate
• PubChem CID: 142903981
• Molecular Formula: C23H30ClN5O6S
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.16
• IUPAC Name: methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate
• SMILES: COC(=O)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NS(C)(=O)=O)c2OC)ccc1Cl
• InChI: InChI=1S/C23H30ClN5O6S/c1-23(2,3)14-10-17(20(34-4)18(11-14)28-36(6,32)33)27-21(30)13-7-8-15(24)19(9-13)29(26)12-16(25)22(31)35-5/h7-12,28H,25-26H2,1-6H3,(H,27,30)/b16-12-
• InChIKey: HQEBTSHHKJKWSB-VBKFSLOCSA-N
• XLogP: 2.92
• TPSA: 166.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	2.92
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 methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate?

The IUPAC name of methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate (CID 142903981) is methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate.

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

The canonical SMILES for methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate is COC(=O)/C(N)=C/N(N)c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NS(C)(=O)=O)c2OC)ccc1Cl.

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

The InChIKey is HQEBTSHHKJKWSB-VBKFSLOCSA-N. The full InChI is InChI=1S/C23H30ClN5O6S/c1-23(2,3)14-10-17(20(34-4)18(11-14)28-36(6,32)33)27-21(30)13-7-8-15(24)19(9-13)29(26)12-16(25)22(31)35-5/h7-12,28H,25-26H2,1-6H3,(H,27,30)/b16-12-.

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

methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate has a molecular weight of 540.04 g/mol, XLogP of 2.92, 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-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate is sourced from PubChem (CID 142903981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).