[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate

C35H41NO3 — CID 10481901

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@](C)(C/C=C/c2ccccc2)NC(=O)c2ccccc2)C1
InChIInChI=1S/C35H41NO3/c1-26-22-23-30(34(2,3)29-20-12-7-13-21-29)31(25-26)39-33(38)35(4,24-14-17-27-15-8-5-9-16-27)36-32(37)28-18-10-6-11-19-28/h5-21,26,30-31H,22-25H2,1-4H3,(H,36,37)/b17-14+/t26-,30-,31-,35+/m1/s1
InChIKeySVIRBYHNEVCGQB-SZVPTQDXSA-N
MW523.72 g/mol
LogP7.60
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate (PubChem CID 10481901) has the molecular formula C35H41NO3 and a molecular weight of 523.72 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate
PubChem CID10481901
Molecular FormulaC35H41NO3
Molecular Weight523.72 g/mol
Exact Mass523.31
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@](C)(C/C=C/c2ccccc2)NC(=O)c2ccccc2)C1
InChIInChI=1S/C35H41NO3/c1-26-22-23-30(34(2,3)29-20-12-7-13-21-29)31(25-26)39-33(38)35(4,24-14-17-27-15-8-5-9-16-27)36-32(37)28-18-10-6-11-19-28/h5-21,26,30-31H,22-25H2,1-4H3,(H,36,37)/b17-14+/t26-,30-,31-,35+/m1/s1
InChIKeySVIRBYHNEVCGQB-SZVPTQDXSA-N
XLogP7.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate (CID 10481901) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@](C)(C/C=C/c2ccccc2)NC(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate?
The InChIKey is SVIRBYHNEVCGQB-SZVPTQDXSA-N. The full InChI is InChI=1S/C35H41NO3/c1-26-22-23-30(34(2,3)29-20-12-7-13-21-29)31(25-26)39-33(38)35(4,24-14-17-27-15-8-5-9-16-27)36-32(37)28-18-10-6-11-19-28/h5-21,26,30-31H,22-25H2,1-4H3,(H,36,37)/b17-14+/t26-,30-,31-,35+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate has a molecular weight of 523.72 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate is sourced from PubChem (CID 10481901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).