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

C34H41NO4 — CID 10324627

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@](C)(COCc2ccccc2)NC(=O)c2ccccc2)C1
InChIInChI=1S/C34H41NO4/c1-25-20-21-29(33(2,3)28-18-12-7-13-19-28)30(22-25)39-32(37)34(4,24-38-23-26-14-8-5-9-15-26)35-31(36)27-16-10-6-11-17-27/h5-19,25,29-30H,20-24H2,1-4H3,(H,35,36)/t25-,29-,30-,34+/m1/s1
InChIKeyRPJZYRVNNJGVOA-NXOTUFOLSA-N
MW527.71 g/mol
LogP6.72
Rot. Bonds10

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate (PubChem CID 10324627) has the molecular formula C34H41NO4 and a molecular weight of 527.71 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate
PubChem CID10324627
Molecular FormulaC34H41NO4
Molecular Weight527.71 g/mol
Exact Mass527.30
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@](C)(COCc2ccccc2)NC(=O)c2ccccc2)C1
InChIInChI=1S/C34H41NO4/c1-25-20-21-29(33(2,3)28-18-12-7-13-19-28)30(22-25)39-32(37)34(4,24-38-23-26-14-8-5-9-15-26)35-31(36)27-16-10-6-11-17-27/h5-19,25,29-30H,20-24H2,1-4H3,(H,35,36)/t25-,29-,30-,34+/m1/s1
InChIKeyRPJZYRVNNJGVOA-NXOTUFOLSA-N
XLogP6.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

acetonitrile;tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 139121215
3-(biphenyl-4-ylmethoxy)-(2S)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid methyl ester
CID 69609826
methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate
CID 122500986
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanoate
CID 10048617
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylpropanoate
CID 10255321
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2,4-dimethylpentanoate
CID 10412081
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate
CID 10433660
4-O-tert-butyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylbutanedioate
CID 10459381
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2S)-2-benzamido-2-methyl-5-phenylpent-4-enoate
CID 10481901
benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 56600618
N-[(3S,4R)-3-benzyl-2-oxo-4,6-diphenyl-4H-pyran-3-yl]benzamide
CID 101526205
alpha-Benzoylamino-phenylpropyl alpha'-benzoylamino-phenylpropionate
CID 129882190

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate (CID 10324627) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@](C)(COCc2ccccc2)NC(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate?
The InChIKey is RPJZYRVNNJGVOA-NXOTUFOLSA-N. The full InChI is InChI=1S/C34H41NO4/c1-25-20-21-29(33(2,3)28-18-12-7-13-19-28)30(22-25)39-32(37)34(4,24-38-23-26-14-8-5-9-15-26)35-31(36)27-16-10-6-11-17-27/h5-19,25,29-30H,20-24H2,1-4H3,(H,35,36)/t25-,29-,30-,34+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate has a molecular weight of 527.71 g/mol, XLogP of 6.72, 10 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] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate is sourced from PubChem (CID 10324627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).