[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate

C39H43NO4 — CID 53247933

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate
SMILESCOC(=O)N[C@@H](c1ccccc1)C(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H43NO4/c1-28-25-26-33(38(2,3)30-19-11-6-12-20-30)34(27-28)44-36(41)39(31-21-13-7-14-22-31,32-23-15-8-16-24-32)35(40-37(42)43-4)29-17-9-5-10-18-29/h5-24,28,33-35H,25-27H2,1-4H3,(H,40,42)/t28-,33-,34-,35+/m1/s1
InChIKeyKRRSAUBGRPAKQD-WNANERLGSA-N
MW589.78 g/mol
LogP8.40
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate (PubChem CID 53247933) has the molecular formula C39H43NO4 and a molecular weight of 589.78 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate
PubChem CID53247933
Molecular FormulaC39H43NO4
Molecular Weight589.78 g/mol
Exact Mass589.32
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate
SMILESCOC(=O)N[C@@H](c1ccccc1)C(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H43NO4/c1-28-25-26-33(38(2,3)30-19-11-6-12-20-30)34(27-28)44-36(41)39(31-21-13-7-14-22-31,32-23-15-8-16-24-32)35(40-37(42)43-4)29-17-9-5-10-18-29/h5-24,28,33-35H,25-27H2,1-4H3,(H,40,42)/t28-,33-,34-,35+/m1/s1
InChIKeyKRRSAUBGRPAKQD-WNANERLGSA-N
XLogP8.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate (CID 53247933) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate is COC(=O)N[C@@H](c1ccccc1)C(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate?
The InChIKey is KRRSAUBGRPAKQD-WNANERLGSA-N. The full InChI is InChI=1S/C39H43NO4/c1-28-25-26-33(38(2,3)30-19-11-6-12-20-30)34(27-28)44-36(41)39(31-21-13-7-14-22-31,32-23-15-8-16-24-32)35(40-37(42)43-4)29-17-9-5-10-18-29/h5-24,28,33-35H,25-27H2,1-4H3,(H,40,42)/t28-,33-,34-,35+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate has a molecular weight of 589.78 g/mol, XLogP of 8.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate is sourced from PubChem (CID 53247933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).