4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide

C30H30ClN3O8 — CID 162426118

IUPAC4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide
SMILESO=C(NCCOCCO)c1ccc(-c2ccc(-c3cc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c(O)c1
InChIInChI=1S/C30H30ClN3O8/c31-21-13-23-22(33-30(34-23)42-26-15-41-27-25(37)14-40-28(26)27)12-20(21)17-3-1-16(2-4-17)19-6-5-18(11-24(19)36)29(38)32-7-9-39-10-8-35/h1-6,11-13,25-28,35-37H,7-10,14-15H2,(H,32,38)(H,33,34)/t25-,26-,27-,28-/m1/s1
InChIKeyYLKRXJXHAQUJIP-BIYDSLDMSA-N
MW596.04 g/mol
LogP2.90
Rot. Bonds10

About 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide

4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide (PubChem CID 162426118) has the molecular formula C30H30ClN3O8 and a molecular weight of 596.04 g/mol. Its IUPAC name is 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide.

Molecular Properties

Compound Name4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide
PubChem CID162426118
Molecular FormulaC30H30ClN3O8
Molecular Weight596.04 g/mol
Exact Mass595.17
IUPAC Name4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide
SMILESO=C(NCCOCCO)c1ccc(-c2ccc(-c3cc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c(O)c1
InChIInChI=1S/C30H30ClN3O8/c31-21-13-23-22(33-30(34-23)42-26-15-41-27-25(37)14-40-28(26)27)12-20(21)17-3-1-16(2-4-17)19-6-5-18(11-24(19)36)29(38)32-7-9-39-10-8-35/h1-6,11-13,25-28,35-37H,7-10,14-15H2,(H,32,38)(H,33,34)/t25-,26-,27-,28-/m1/s1
InChIKeyYLKRXJXHAQUJIP-BIYDSLDMSA-N
XLogP2.90
TPSA155.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.04
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide?
The IUPAC name of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide (CID 162426118) is 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide.
What is the SMILES notation for 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide?
The canonical SMILES for 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide is O=C(NCCOCCO)c1ccc(-c2ccc(-c3cc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c(O)c1.
What is the InChIKey of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide?
The InChIKey is YLKRXJXHAQUJIP-BIYDSLDMSA-N. The full InChI is InChI=1S/C30H30ClN3O8/c31-21-13-23-22(33-30(34-23)42-26-15-41-27-25(37)14-40-28(26)27)12-20(21)17-3-1-16(2-4-17)19-6-5-18(11-24(19)36)29(38)32-7-9-39-10-8-35/h1-6,11-13,25-28,35-37H,7-10,14-15H2,(H,32,38)(H,33,34)/t25-,26-,27-,28-/m1/s1.
What are the key properties of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide?
4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide has a molecular weight of 596.04 g/mol, XLogP of 2.90, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]-3-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide is sourced from PubChem (CID 162426118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).