5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide

C39H49N5O7 — CID 136969872

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)NCC[C@@]3(O)[C@H](C)C(C)(C)[C@@H](C)C[C@@H]3O)cc2)cc1
InChIInChI=1S/C39H49N5O7/c1-8-40-37(49)35-43-42-34(30-20-29(22(2)3)31(45)21-32(30)46)44(35)26-11-15-28(16-12-26)51-27-13-9-25(10-14-27)36(48)41-18-17-39(50)24(5)38(6,7)23(4)19-33(39)47/h9-16,20-24,33,45-47,50H,8,17-19H2,1-7H3,(H,40,49)(H,41,48)/t23-,24+,33-,39+/m0/s1
InChIKeyHFBYIIQKJRKIJR-ZWCPPFIRSA-N
MW699.85 g/mol
LogP5.92
Rot. Bonds11

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 136969872) has the molecular formula C39H49N5O7 and a molecular weight of 699.85 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide
PubChem CID136969872
Molecular FormulaC39H49N5O7
Molecular Weight699.85 g/mol
Exact Mass699.36
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)NCC[C@@]3(O)[C@H](C)C(C)(C)[C@@H](C)C[C@@H]3O)cc2)cc1
InChIInChI=1S/C39H49N5O7/c1-8-40-37(49)35-43-42-34(30-20-29(22(2)3)31(45)21-32(30)46)44(35)26-11-15-28(16-12-26)51-27-13-9-25(10-14-27)36(48)41-18-17-39(50)24(5)38(6,7)23(4)19-33(39)47/h9-16,20-24,33,45-47,50H,8,17-19H2,1-7H3,(H,40,49)(H,41,48)/t23-,24+,33-,39+/m0/s1
InChIKeyHFBYIIQKJRKIJR-ZWCPPFIRSA-N
XLogP5.92
TPSA179.06 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 55.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide (CID 136969872) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)NCC[C@@]3(O)[C@H](C)C(C)(C)[C@@H](C)C[C@@H]3O)cc2)cc1.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is HFBYIIQKJRKIJR-ZWCPPFIRSA-N. The full InChI is InChI=1S/C39H49N5O7/c1-8-40-37(49)35-43-42-34(30-20-29(22(2)3)31(45)21-32(30)46)44(35)26-11-15-28(16-12-26)51-27-13-9-25(10-14-27)36(48)41-18-17-39(50)24(5)38(6,7)23(4)19-33(39)47/h9-16,20-24,33,45-47,50H,8,17-19H2,1-7H3,(H,40,49)(H,41,48)/t23-,24+,33-,39+/m0/s1.
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 699.85 g/mol, XLogP of 5.92, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[4-[2-[(1R,2R,4S,6S)-1,6-dihydroxy-2,3,3,4-tetramethylcyclohexyl]ethylcarbamoyl]phenoxy]phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136969872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).