methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate

C28H35N5O4S — CID 168939965

About methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate

methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate (PubChem CID 168939965) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate
• PubChem CID: 168939965
• Molecular Formula: C28H35N5O4S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.24
• IUPAC Name: methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate
• SMILES: COC(=O)/C(C#N)=C/CNC(=O)CNC(=O)CN(SC)C1CCN(C(C)c2cccc3ccccc23)CC1
• InChI: InChI=1S/C28H35N5O4S/c1-20(24-10-6-8-21-7-4-5-9-25(21)24)32-15-12-23(13-16-32)33(38-3)19-27(35)31-18-26(34)30-14-11-22(17-29)28(36)37-2/h4-11,20,23H,12-16,18-19H2,1-3H3,(H,30,34)(H,31,35)/b22-11+
• InChIKey: JZQBDKUPWZGSAN-SSDVNMTOSA-N
• XLogP: 2.80
• TPSA: 114.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The IUPAC name of methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate (CID 168939965) is methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate.

What is the SMILES notation for methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The canonical SMILES for methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate is COC(=O)/C(C#N)=C/CNC(=O)CNC(=O)CN(SC)C1CCN(C(C)c2cccc3ccccc23)CC1.

What is the InChIKey of methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The InChIKey is JZQBDKUPWZGSAN-SSDVNMTOSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-20(24-10-6-8-21-7-4-5-9-25(21)24)32-15-12-23(13-16-32)33(38-3)19-27(35)31-18-26(34)30-14-11-22(17-29)28(36)37-2/h4-11,20,23H,12-16,18-19H2,1-3H3,(H,30,34)(H,31,35)/b22-11+.

What are the key properties of methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate has a molecular weight of 537.69 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate is sourced from PubChem (CID 168939965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).