methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate

C39H35N5O2 — CID 71199611

About methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate

methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate (PubChem CID 71199611) has the molecular formula C39H35N5O2 and a molecular weight of 605.74 g/mol. Its IUPAC name is methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate.

Molecular Properties

• Compound Name: methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate
• PubChem CID: 71199611
• Molecular Formula: C39H35N5O2
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.28
• IUPAC Name: methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate
• SMILES: COC(=O)C(NCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)=C(C)C
• InChI: InChI=1S/C39H35N5O2/c1-28(2)36(38(45)46-3)40-27-29-23-25-30(26-24-29)34-21-13-14-22-35(34)37-41-42-43-44(37)39(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-26,40H,27H2,1-3H3
• InChIKey: AZNCHVBORHDUCI-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate?

The IUPAC name of methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate (CID 71199611) is methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate.

What is the SMILES notation for methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate?

The canonical SMILES for methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate is COC(=O)C(NCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)=C(C)C.

What is the InChIKey of methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate?

The InChIKey is AZNCHVBORHDUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N5O2/c1-28(2)36(38(45)46-3)40-27-29-23-25-30(26-24-29)34-21-13-14-22-35(34)37-41-42-43-44(37)39(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-26,40H,27H2,1-3H3.

What are the key properties of methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate?

methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate has a molecular weight of 605.74 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate is sourced from PubChem (CID 71199611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).