3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate

C40H46N8O9 — CID 144926524

IUPAC3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate
SMILESCCCC(C(=O)NC=O)N1Cc2c(NC(=O)OCCCN(C)C(=O)c3ccc(-n4c(C(=O)NCC)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)cccc2C1=O
InChIInChI=1S/C40H46N8O9/c1-6-10-31(36(52)42-22-49)47-21-29-26(39(47)55)11-8-12-30(29)43-40(56)57-18-9-17-46(5)38(54)24-13-15-25(16-14-24)48-34(44-45-35(48)37(53)41-7-2)28-19-27(23(3)4)32(50)20-33(28)51/h8,11-16,19-20,22-23,31,50-51H,6-7,9-10,17-18,21H2,1-5H3,(H,41,53)(H,43,56)(H,42,49,52)
InChIKeyOONKZKSARBLBQX-UHFFFAOYSA-N
MW782.85 g/mol
LogP4.33
Rot. Bonds16

About 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate

3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate (PubChem CID 144926524) has the molecular formula C40H46N8O9 and a molecular weight of 782.85 g/mol. Its IUPAC name is 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate.

Molecular Properties

Compound Name3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate
PubChem CID144926524
Molecular FormulaC40H46N8O9
Molecular Weight782.85 g/mol
Exact Mass782.34
IUPAC Name3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate
SMILESCCCC(C(=O)NC=O)N1Cc2c(NC(=O)OCCCN(C)C(=O)c3ccc(-n4c(C(=O)NCC)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)cccc2C1=O
InChIInChI=1S/C40H46N8O9/c1-6-10-31(36(52)42-22-49)47-21-29-26(39(47)55)11-8-12-30(29)43-40(56)57-18-9-17-46(5)38(54)24-13-15-25(16-14-24)48-34(44-45-35(48)37(53)41-7-2)28-19-27(23(3)4)32(50)20-33(28)51/h8,11-16,19-20,22-23,31,50-51H,6-7,9-10,17-18,21H2,1-5H3,(H,41,53)(H,43,56)(H,42,49,52)
InChIKeyOONKZKSARBLBQX-UHFFFAOYSA-N
XLogP4.33
TPSA225.39 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.85
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate?
The IUPAC name of 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate (CID 144926524) is 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate.
What is the SMILES notation for 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate?
The canonical SMILES for 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate is CCCC(C(=O)NC=O)N1Cc2c(NC(=O)OCCCN(C)C(=O)c3ccc(-n4c(C(=O)NCC)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)cccc2C1=O.
What is the InChIKey of 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate?
The InChIKey is OONKZKSARBLBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N8O9/c1-6-10-31(36(52)42-22-49)47-21-29-26(39(47)55)11-8-12-30(29)43-40(56)57-18-9-17-46(5)38(54)24-13-15-25(16-14-24)48-34(44-45-35(48)37(53)41-7-2)28-19-27(23(3)4)32(50)20-33(28)51/h8,11-16,19-20,22-23,31,50-51H,6-7,9-10,17-18,21H2,1-5H3,(H,41,53)(H,43,56)(H,42,49,52).
What are the key properties of 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate?
3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate has a molecular weight of 782.85 g/mol, XLogP of 4.33, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]-methylamino]propyl N-[2-(1-formamido-1-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]carbamate is sourced from PubChem (CID 144926524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).