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

C38H39NO3 — CID 139037267

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-isocyanato-2,2,3-triphenylpropanoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C(c2ccccc2)(c2ccccc2)[C@@H](N=C=O)c2ccccc2)C1
InChIInChI=1S/C38H39NO3/c1-28-24-25-33(37(2,3)30-18-10-5-11-19-30)34(26-28)42-36(41)38(31-20-12-6-13-21-31,32-22-14-7-15-23-32)35(39-27-40)29-16-8-4-9-17-29/h4-23,28,33-35H,24-26H2,1-3H3/t28-,33-,34-,35+/m1/s1
InChIKeyJFUGEFMERVRURD-WNANERLGSA-N
MW557.73 g/mol
LogP8.38
Rot. Bonds9

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-isocyanato-2,2,3-triphenylpropanoate (PubChem CID 139037267) has the molecular formula C38H39NO3 and a molecular weight of 557.73 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-isocyanato-2,2,3-triphenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-isocyanato-2,2,3-triphenylpropanoate
PubChem CID139037267
Molecular FormulaC38H39NO3
Molecular Weight557.73 g/mol
Exact Mass557.29
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-isocyanato-2,2,3-triphenylpropanoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C(c2ccccc2)(c2ccccc2)[C@@H](N=C=O)c2ccccc2)C1
InChIInChI=1S/C38H39NO3/c1-28-24-25-33(37(2,3)30-18-10-5-11-19-30)34(26-28)42-36(41)38(31-20-12-6-13-21-31,32-22-14-7-15-23-32)35(39-27-40)29-16-8-4-9-17-29/h4-23,28,33-35H,24-26H2,1-3H3/t28-,33-,34-,35+/m1/s1
InChIKeyJFUGEFMERVRURD-WNANERLGSA-N
XLogP8.38
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-([1,1'-biphenyl]-4-yl((diphenylmethylene)amino)methyl)cyclohexane-1-carboxylate
CID 164888116
Methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate
CID 122595085
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate
CID 126641408
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate
CID 126641473
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 126641476
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 126641584
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-4-(dibenzylamino)-5-(4-phenylphenyl)pentanoate
CID 145264207
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dibenzylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 145264209
Ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate
CID 155769575
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(methoxycarbonylamino)-2,2,3-triphenylpropanoate
CID 53247933
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-(benzylamino)-3-phenylpropanoate
CID 101676272
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101676275

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-isocyanato-2,2,3-triphenylpropanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-isocyanato-2,2,3-triphenylpropanoate (CID 139037267) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-isocyanato-2,2,3-triphenylpropanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-isocyanato-2,2,3-triphenylpropanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-isocyanato-2,2,3-triphenylpropanoate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C(c2ccccc2)(c2ccccc2)[C@@H](N=C=O)c2ccccc2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-isocyanato-2,2,3-triphenylpropanoate?
The InChIKey is JFUGEFMERVRURD-WNANERLGSA-N. The full InChI is InChI=1S/C38H39NO3/c1-28-24-25-33(37(2,3)30-18-10-5-11-19-30)34(26-28)42-36(41)38(31-20-12-6-13-21-31,32-22-14-7-15-23-32)35(39-27-40)29-16-8-4-9-17-29/h4-23,28,33-35H,24-26H2,1-3H3/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-isocyanato-2,2,3-triphenylpropanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-3-isocyanato-2,2,3-triphenylpropanoate has a molecular weight of 557.73 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 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-isocyanato-2,2,3-triphenylpropanoate is sourced from PubChem (CID 139037267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).