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

C42H51NO2 — CID 145264209

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCC(CC(Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C42H51NO2/c1-31(2)40-25-20-32(3)26-41(40)45-42(44)33(4)27-39(28-34-21-23-38(24-22-34)37-18-12-7-13-19-37)43(29-35-14-8-5-9-15-35)30-36-16-10-6-11-17-36/h5-19,21-24,31-33,39-41H,20,25-30H2,1-4H3/t32-,33?,39?,40+,41-/m0/s1
InChIKeyIFRUEIBMMQAVGZ-ADOLGDLTSA-N
MW601.88 g/mol
LogP10.00
Rot. Bonds13

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

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate (PubChem CID 145264209) has the molecular formula C42H51NO2 and a molecular weight of 601.88 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
PubChem CID145264209
Molecular FormulaC42H51NO2
Molecular Weight601.88 g/mol
Exact Mass601.39
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
SMILESCC(CC(Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C42H51NO2/c1-31(2)40-25-20-32(3)26-41(40)45-42(44)33(4)27-39(28-34-21-23-38(24-22-34)37-18-12-7-13-19-37)43(29-35-14-8-5-9-15-35)30-36-16-10-6-11-17-36/h5-19,21-24,31-33,39-41H,20,25-30H2,1-4H3/t32-,33?,39?,40+,41-/m0/s1
InChIKeyIFRUEIBMMQAVGZ-ADOLGDLTSA-N
XLogP10.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.88
LogP ≤ 510.00
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] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate (CID 145264209) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate is CC(CC(Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate?
The InChIKey is IFRUEIBMMQAVGZ-ADOLGDLTSA-N. The full InChI is InChI=1S/C42H51NO2/c1-31(2)40-25-20-32(3)26-41(40)45-42(44)33(4)27-39(28-34-21-23-38(24-22-34)37-18-12-7-13-19-37)43(29-35-14-8-5-9-15-35)30-36-16-10-6-11-17-36/h5-19,21-24,31-33,39-41H,20,25-30H2,1-4H3/t32-,33?,39?,40+,41-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate has a molecular weight of 601.88 g/mol, XLogP of 10.00, 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] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 145264209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).