[(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate

C42H48N2O6 — CID 138701529

IUPAC[(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate
SMILESCC(=O)O[C@@H]1CC(O[C@@H]2[C@H](N(Cc3ccccc3)Cc3ccccc3)CC[C@H]2OC(C)=O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]1O
InChIInChI=1S/C42H48N2O6/c1-30(45)48-37-24-23-36(43(26-32-15-7-3-8-16-32)27-33-17-9-4-10-18-33)42(37)50-38-25-39(49-31(2)46)41(47)40(38)44(28-34-19-11-5-12-20-34)29-35-21-13-6-14-22-35/h3-22,36-42,47H,23-29H2,1-2H3/t36-,37-,38?,39-,40-,41+,42-/m1/s1
InChIKeyQBKHIFUJMGRWTG-GKJKADPXSA-N
MW676.85 g/mol
LogP6.30
Rot. Bonds14

About [(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate

[(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate (PubChem CID 138701529) has the molecular formula C42H48N2O6 and a molecular weight of 676.85 g/mol. Its IUPAC name is [(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate
PubChem CID138701529
Molecular FormulaC42H48N2O6
Molecular Weight676.85 g/mol
Exact Mass676.35
IUPAC Name[(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate
SMILESCC(=O)O[C@@H]1CC(O[C@@H]2[C@H](N(Cc3ccccc3)Cc3ccccc3)CC[C@H]2OC(C)=O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]1O
InChIInChI=1S/C42H48N2O6/c1-30(45)48-37-24-23-36(43(26-32-15-7-3-8-16-32)27-33-17-9-4-10-18-33)42(37)50-38-25-39(49-31(2)46)41(47)40(38)44(28-34-19-11-5-12-20-34)29-35-21-13-6-14-22-35/h3-22,36-42,47H,23-29H2,1-2H3/t36-,37-,38?,39-,40-,41+,42-/m1/s1
InChIKeyQBKHIFUJMGRWTG-GKJKADPXSA-N
XLogP6.30
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate?
The IUPAC name of [(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate (CID 138701529) is [(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate.
What is the SMILES notation for [(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate?
The canonical SMILES for [(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate is CC(=O)O[C@@H]1CC(O[C@@H]2[C@H](N(Cc3ccccc3)Cc3ccccc3)CC[C@H]2OC(C)=O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@H]1O.
What is the InChIKey of [(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate?
The InChIKey is QBKHIFUJMGRWTG-GKJKADPXSA-N. The full InChI is InChI=1S/C42H48N2O6/c1-30(45)48-37-24-23-36(43(26-32-15-7-3-8-16-32)27-33-17-9-4-10-18-33)42(37)50-38-25-39(49-31(2)46)41(47)40(38)44(28-34-19-11-5-12-20-34)29-35-21-13-6-14-22-35/h3-22,36-42,47H,23-29H2,1-2H3/t36-,37-,38?,39-,40-,41+,42-/m1/s1.
What are the key properties of [(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate?
[(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate has a molecular weight of 676.85 g/mol, XLogP of 6.30, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R)-2-[(2S,3R,4R)-4-acetyloxy-2-(dibenzylamino)-3-hydroxycyclopentyl]oxy-3-(dibenzylamino)cyclopentyl] acetate is sourced from PubChem (CID 138701529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).