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

C39H35N5O2 — CID 71199611

IUPACmethyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate
SMILESCOC(=O)C(NCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)=C(C)C
InChIInChI=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
InChIKeyAZNCHVBORHDUCI-UHFFFAOYSA-N
MW605.74 g/mol
LogP7.40
Rot. Bonds10

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 Namemethyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate
PubChem CID71199611
Molecular FormulaC39H35N5O2
Molecular Weight605.74 g/mol
Exact Mass605.28
IUPAC Namemethyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate
SMILESCOC(=O)C(NCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)=C(C)C
InChIInChI=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
InChIKeyAZNCHVBORHDUCI-UHFFFAOYSA-N
XLogP7.40
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).