4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C38H45N5O7 — CID 137102418

IUPAC4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-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](O)C[C@@H]4C[C@H]3C4(C)C)cc2)cc1
InChIInChI=1S/C38H45N5O7/c1-6-39-36(48)34-42-41-33(28-19-27(21(2)3)29(44)20-30(28)45)43(34)24-9-13-26(14-10-24)50-25-11-7-22(8-12-25)35(47)40-16-15-38(49)31-17-23(18-32(38)46)37(31,4)5/h7-14,19-21,23,31-32,44-46,49H,6,15-18H2,1-5H3,(H,39,48)(H,40,47)/t23-,31-,32-,38+/m0/s1
InChIKeyWBJIUWYREZIDKO-AEVWSKHZSA-N
MW683.81 g/mol
LogP5.29
Rot. Bonds11

About 4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 137102418) has the molecular formula C38H45N5O7 and a molecular weight of 683.81 g/mol. Its IUPAC name is 4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
PubChem CID137102418
Molecular FormulaC38H45N5O7
Molecular Weight683.81 g/mol
Exact Mass683.33
IUPAC Name4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-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](O)C[C@@H]4C[C@H]3C4(C)C)cc2)cc1
InChIInChI=1S/C38H45N5O7/c1-6-39-36(48)34-42-41-33(28-19-27(21(2)3)29(44)20-30(28)45)43(34)24-9-13-26(14-10-24)50-25-11-7-22(8-12-25)35(47)40-16-15-38(49)31-17-23(18-32(38)46)37(31,4)5/h7-14,19-21,23,31-32,44-46,49H,6,15-18H2,1-5H3,(H,39,48)(H,40,47)/t23-,31-,32-,38+/m0/s1
InChIKeyWBJIUWYREZIDKO-AEVWSKHZSA-N
XLogP5.29
TPSA179.06 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 55.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 137102418) is 4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-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](O)C[C@@H]4C[C@H]3C4(C)C)cc2)cc1.
What is the InChIKey of 4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is WBJIUWYREZIDKO-AEVWSKHZSA-N. The full InChI is InChI=1S/C38H45N5O7/c1-6-39-36(48)34-42-41-33(28-19-27(21(2)3)29(44)20-30(28)45)43(34)24-9-13-26(14-10-24)50-25-11-7-22(8-12-25)35(47)40-16-15-38(49)31-17-23(18-32(38)46)37(31,4)5/h7-14,19-21,23,31-32,44-46,49H,6,15-18H2,1-5H3,(H,39,48)(H,40,47)/t23-,31-,32-,38+/m0/s1.
What are the key properties of 4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 683.81 g/mol, XLogP of 5.29, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[(1S,2R,3S,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137102418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).