N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide

C44H53F3N6O5 — CID 129075863

IUPACN-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide
SMILESCC(C)(O)c1ccc2nc(NC(=O)CC(O)(C3CC3)C3CC3)n(C3CC(C4CC4C(O)(CC(=O)Nc4nc5ccc(C(F)(F)F)cc5n4C4CCC4)C4CC4)C3)c2c1
InChIInChI=1S/C44H53F3N6O5/c1-41(2,56)27-12-14-33-35(18-27)53(40(49-33)50-37(54)21-42(57,24-6-7-24)25-8-9-25)30-16-23(17-30)31-20-32(31)43(58,26-10-11-26)22-38(55)51-39-48-34-15-13-28(44(45,46)47)19-36(34)52(39)29-4-3-5-29/h12-15,18-19,23-26,29-32,56-58H,3-11,16-17,20-22H2,1-2H3,(H,48,51,55)(H,49,50,54)
InChIKeyQMRBDRUXLDWHGT-UHFFFAOYSA-N
MW802.94 g/mol
LogP7.99
Rot. Bonds14

About N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide

N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide (PubChem CID 129075863) has the molecular formula C44H53F3N6O5 and a molecular weight of 802.94 g/mol. Its IUPAC name is N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide
PubChem CID129075863
Molecular FormulaC44H53F3N6O5
Molecular Weight802.94 g/mol
Exact Mass802.40
IUPAC NameN-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide
SMILESCC(C)(O)c1ccc2nc(NC(=O)CC(O)(C3CC3)C3CC3)n(C3CC(C4CC4C(O)(CC(=O)Nc4nc5ccc(C(F)(F)F)cc5n4C4CCC4)C4CC4)C3)c2c1
InChIInChI=1S/C44H53F3N6O5/c1-41(2,56)27-12-14-33-35(18-27)53(40(49-33)50-37(54)21-42(57,24-6-7-24)25-8-9-25)30-16-23(17-30)31-20-32(31)43(58,26-10-11-26)22-38(55)51-39-48-34-15-13-28(44(45,46)47)19-36(34)52(39)29-4-3-5-29/h12-15,18-19,23-26,29-32,56-58H,3-11,16-17,20-22H2,1-2H3,(H,48,51,55)(H,49,50,54)
InChIKeyQMRBDRUXLDWHGT-UHFFFAOYSA-N
XLogP7.99
TPSA154.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.94
LogP ≤ 57.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide?
The IUPAC name of N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide (CID 129075863) is N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide.
What is the SMILES notation for N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide?
The canonical SMILES for N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide is CC(C)(O)c1ccc2nc(NC(=O)CC(O)(C3CC3)C3CC3)n(C3CC(C4CC4C(O)(CC(=O)Nc4nc5ccc(C(F)(F)F)cc5n4C4CCC4)C4CC4)C3)c2c1.
What is the InChIKey of N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide?
The InChIKey is QMRBDRUXLDWHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53F3N6O5/c1-41(2,56)27-12-14-33-35(18-27)53(40(49-33)50-37(54)21-42(57,24-6-7-24)25-8-9-25)30-16-23(17-30)31-20-32(31)43(58,26-10-11-26)22-38(55)51-39-48-34-15-13-28(44(45,46)47)19-36(34)52(39)29-4-3-5-29/h12-15,18-19,23-26,29-32,56-58H,3-11,16-17,20-22H2,1-2H3,(H,48,51,55)(H,49,50,54).
What are the key properties of N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide?
N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide has a molecular weight of 802.94 g/mol, XLogP of 7.99, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[3-[[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]amino]-1-cyclopropyl-1-hydroxy-3-oxopropyl]cyclopropyl]cyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide is sourced from PubChem (CID 129075863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).