4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C37H43N5O7 — CID 136969877

About 4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 136969877) has the molecular formula C37H43N5O7 and a molecular weight of 669.78 g/mol. Its IUPAC name is 4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 136969877
• Molecular Formula: C37H43N5O7
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.32
• IUPAC Name: 4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)NCC[C@]3(O)C4[C@H](C[C@H]3O)C4(C)C)cc2)cc1
• InChI: InChI=1S/C37H43N5O7/c1-6-38-35(47)33-41-40-32(26-17-25(20(2)3)28(43)19-29(26)44)42(33)22-9-13-24(14-10-22)49-23-11-7-21(8-12-23)34(46)39-16-15-37(48)30(45)18-27-31(37)36(27,4)5/h7-14,17,19-20,27,30-31,43-45,48H,6,15-16,18H2,1-5H3,(H,38,47)(H,39,46)/t27-,30+,31?,37+/m0/s1
• InChIKey: FONYAFUUPRSISD-PJKLFPSJSA-N
• XLogP: 4.90
• TPSA: 179.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]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-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 136969877) is 4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]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-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]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-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]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)C4[C@H](C[C@H]3O)C4(C)C)cc2)cc1.

What is the InChIKey of 4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The InChIKey is FONYAFUUPRSISD-PJKLFPSJSA-N. The full InChI is InChI=1S/C37H43N5O7/c1-6-38-35(47)33-41-40-32(26-17-25(20(2)3)28(43)19-29(26)44)42(33)22-9-13-24(14-10-22)49-23-11-7-21(8-12-23)34(46)39-16-15-37(48)30(45)18-27-31(37)36(27,4)5/h7-14,17,19-20,27,30-31,43-45,48H,6,15-16,18H2,1-5H3,(H,38,47)(H,39,46)/t27-,30+,31?,37+/m0/s1.

What are the key properties of 4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

4-[4-[4-[2-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 669.78 g/mol, XLogP of 4.90, 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-[(2S,3R,5S)-2,3-dihydroxy-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]ethylcarbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136969877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).