(2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid

C53H51N3O11S — CID 88508019

IUPAC(2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid
SMILESCOCCOCOc1ccc(C(O/N=C(/C(=O)O)c2nc(C(c3ccccc3)(c3ccccc3)c3ccccc3)sc2N)C(=O)OC(c2ccccc2)c2ccccc2)cc1OCOCCOC
InChIInChI=1S/C53H51N3O11S/c1-60-30-32-62-35-64-43-29-28-39(34-44(43)65-36-63-33-31-61-2)48(51(59)66-47(37-18-8-3-9-19-37)38-20-10-4-11-21-38)67-56-46(50(57)58)45-49(54)68-52(55-45)53(40-22-12-5-13-23-40,41-24-14-6-15-25-41)42-26-16-7-17-27-42/h3-29,34,47-48H,30-33,35-36,54H2,1-2H3,(H,57,58)/b56-46+
InChIKeyQOUDKFCXNTVGGN-FKBXIYEISA-N
MW938.07 g/mol
LogP8.99
Rot. Bonds25

About (2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid

(2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid (PubChem CID 88508019) has the molecular formula C53H51N3O11S and a molecular weight of 938.07 g/mol. Its IUPAC name is (2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid.

Molecular Properties

Compound Name(2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid
PubChem CID88508019
Molecular FormulaC53H51N3O11S
Molecular Weight938.07 g/mol
Exact Mass937.32
IUPAC Name(2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid
SMILESCOCCOCOc1ccc(C(O/N=C(/C(=O)O)c2nc(C(c3ccccc3)(c3ccccc3)c3ccccc3)sc2N)C(=O)OC(c2ccccc2)c2ccccc2)cc1OCOCCOC
InChIInChI=1S/C53H51N3O11S/c1-60-30-32-62-35-64-43-29-28-39(34-44(43)65-36-63-33-31-61-2)48(51(59)66-47(37-18-8-3-9-19-37)38-20-10-4-11-21-38)67-56-46(50(57)58)45-49(54)68-52(55-45)53(40-22-12-5-13-23-40,41-24-14-6-15-25-41)42-26-16-7-17-27-42/h3-29,34,47-48H,30-33,35-36,54H2,1-2H3,(H,57,58)/b56-46+
InChIKeyQOUDKFCXNTVGGN-FKBXIYEISA-N
XLogP8.99
TPSA179.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.07
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid?
The IUPAC name of (2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid (CID 88508019) is (2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid.
What is the SMILES notation for (2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid?
The canonical SMILES for (2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid is COCCOCOc1ccc(C(O/N=C(/C(=O)O)c2nc(C(c3ccccc3)(c3ccccc3)c3ccccc3)sc2N)C(=O)OC(c2ccccc2)c2ccccc2)cc1OCOCCOC.
What is the InChIKey of (2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid?
The InChIKey is QOUDKFCXNTVGGN-FKBXIYEISA-N. The full InChI is InChI=1S/C53H51N3O11S/c1-60-30-32-62-35-64-43-29-28-39(34-44(43)65-36-63-33-31-61-2)48(51(59)66-47(37-18-8-3-9-19-37)38-20-10-4-11-21-38)67-56-46(50(57)58)45-49(54)68-52(55-45)53(40-22-12-5-13-23-40,41-24-14-6-15-25-41)42-26-16-7-17-27-42/h3-29,34,47-48H,30-33,35-36,54H2,1-2H3,(H,57,58)/b56-46+.
What are the key properties of (2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid?
(2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid has a molecular weight of 938.07 g/mol, XLogP of 8.99, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-amino-2-trityl-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-2-oxoethoxy]iminoacetic acid is sourced from PubChem (CID 88508019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).