[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate

C26H33NO3 — CID 101139748

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C26H33NO3/c1-18(2)22-15-14-19(3)16-24(22)30-26(29)23(17-20-10-6-4-7-11-20)27-25(28)21-12-8-5-9-13-21/h4-13,18-19,22-24H,14-17H2,1-3H3,(H,27,28)/t19-,22+,23?,24-/m0/s1
InChIKeyFPEGICHZNMNKRN-QIKVNWTMSA-N
MW407.55 g/mol
LogP5.03
Rot. Bonds7

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate (PubChem CID 101139748) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
PubChem CID101139748
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C26H33NO3/c1-18(2)22-15-14-19(3)16-24(22)30-26(29)23(17-20-10-6-4-7-11-20)27-25(28)21-12-8-5-9-13-21/h4-13,18-19,22-24H,14-17H2,1-3H3,(H,27,28)/t19-,22+,23?,24-/m0/s1
InChIKeyFPEGICHZNMNKRN-QIKVNWTMSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 10151109
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate
CID 25150374
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate
CID 90970879
(2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid
CID 69148390
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
2-amino-N-[4-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-oxo-1-phenylbutan-2-yl]acetamide
CID 139483101
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate
CID 11067402
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
carbon monoxide;[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylmethylidene]chromium
CID 10917101
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate
CID 172949414

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate (CID 101139748) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate?
The InChIKey is FPEGICHZNMNKRN-QIKVNWTMSA-N. The full InChI is InChI=1S/C26H33NO3/c1-18(2)22-15-14-19(3)16-24(22)30-26(29)23(17-20-10-6-4-7-11-20)27-25(28)21-12-8-5-9-13-21/h4-13,18-19,22-24H,14-17H2,1-3H3,(H,27,28)/t19-,22+,23?,24-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate has a molecular weight of 407.55 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 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] 2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 101139748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).