[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate

C41H49NO2 — CID 145264207

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CC[C@@H](Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C41H49NO2/c1-31(2)39-25-19-32(3)27-40(39)44-41(43)26-24-38(28-33-20-22-37(23-21-33)36-17-11-6-12-18-36)42(29-34-13-7-4-8-14-34)30-35-15-9-5-10-16-35/h4-18,20-23,31-32,38-40H,19,24-30H2,1-3H3/t32-,38-,39+,40-/m0/s1
InChIKeyQHNUYOKPLDURMQ-BRXSWJRSSA-N
MW587.85 g/mol
LogP9.75
Rot. Bonds13

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate (PubChem CID 145264207) has the molecular formula C41H49NO2 and a molecular weight of 587.85 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate
PubChem CID145264207
Molecular FormulaC41H49NO2
Molecular Weight587.85 g/mol
Exact Mass587.38
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CC[C@@H](Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C41H49NO2/c1-31(2)39-25-19-32(3)27-40(39)44-41(43)26-24-38(28-33-20-22-37(23-21-33)36-17-11-6-12-18-36)42(29-34-13-7-4-8-14-34)30-35-15-9-5-10-16-35/h4-18,20-23,31-32,38-40H,19,24-30H2,1-3H3/t32-,38-,39+,40-/m0/s1
InChIKeyQHNUYOKPLDURMQ-BRXSWJRSSA-N
XLogP9.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.85
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate (CID 145264207) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CC[C@@H](Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate?
The InChIKey is QHNUYOKPLDURMQ-BRXSWJRSSA-N. The full InChI is InChI=1S/C41H49NO2/c1-31(2)39-25-19-32(3)27-40(39)44-41(43)26-24-38(28-33-20-22-37(23-21-33)36-17-11-6-12-18-36)42(29-34-13-7-4-8-14-34)30-35-15-9-5-10-16-35/h4-18,20-23,31-32,38-40H,19,24-30H2,1-3H3/t32-,38-,39+,40-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate has a molecular weight of 587.85 g/mol, XLogP of 9.75, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 145264207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).