[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate

C29H35NO3 — CID 10433660

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate
SMILESC#CC[C@](C)(NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C29H35NO3/c1-6-19-29(5,30-26(31)22-13-9-7-10-14-22)27(32)33-25-20-21(2)17-18-24(25)28(3,4)23-15-11-8-12-16-23/h1,7-16,21,24-25H,17-20H2,2-5H3,(H,30,31)/t21-,24-,25-,29+/m1/s1
InChIKeyUIFGKRIVTXKPIQ-NFCHJMJDSA-N
MW445.60 g/mol
LogP5.52
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate (PubChem CID 10433660) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate
PubChem CID10433660
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate
SMILESC#CC[C@](C)(NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C29H35NO3/c1-6-19-29(5,30-26(31)22-13-9-7-10-14-22)27(32)33-25-20-21(2)17-18-24(25)28(3,4)23-15-11-8-12-16-23/h1,7-16,21,24-25H,17-20H2,2-5H3,(H,30,31)/t21-,24-,25-,29+/m1/s1
InChIKeyUIFGKRIVTXKPIQ-NFCHJMJDSA-N
XLogP5.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate (CID 10433660) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate is C#CC[C@](C)(NC(=O)c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate?
The InChIKey is UIFGKRIVTXKPIQ-NFCHJMJDSA-N. The full InChI is InChI=1S/C29H35NO3/c1-6-19-29(5,30-26(31)22-13-9-7-10-14-22)27(32)33-25-20-21(2)17-18-24(25)28(3,4)23-15-11-8-12-16-23/h1,7-16,21,24-25H,17-20H2,2-5H3,(H,30,31)/t21-,24-,25-,29+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methylpent-4-ynoate has a molecular weight of 445.60 g/mol, XLogP of 5.52, 7 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] (2S)-2-benzamido-2-methylpent-4-ynoate is sourced from PubChem (CID 10433660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).