[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate

C25H33NO4 — CID 10905710

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1CC=C(C=O)C1
InChIInChI=1S/C25H33NO4/c1-16(2)21-12-9-17(3)13-22(21)30-25(29)23(20-11-10-18(14-20)15-27)26-24(28)19-7-5-4-6-8-19/h4-8,10,15-17,20-23H,9,11-14H2,1-3H3,(H,26,28)/t17-,20-,21+,22-,23+/m1/s1
InChIKeyIUOUIXYUKWJEFK-PHNZBSFLSA-N
MW411.54 g/mol
LogP4.32
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate (PubChem CID 10905710) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate
PubChem CID10905710
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1CC=C(C=O)C1
InChIInChI=1S/C25H33NO4/c1-16(2)21-12-9-17(3)13-22(21)30-25(29)23(20-11-10-18(14-20)15-27)26-24(28)19-7-5-4-6-8-19/h4-8,10,15-17,20-23H,9,11-14H2,1-3H3,(H,26,28)/t17-,20-,21+,22-,23+/m1/s1
InChIKeyIUOUIXYUKWJEFK-PHNZBSFLSA-N
XLogP4.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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N-benzoyl-phenylalanine methyl ester
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L-Phenylalanine, N-benzoyl-, methyl ester
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ethyl N-(5-oxo-5-phenylpentanoyl)phenylalaninate
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(S)-2-Benzoylamino-4-phenyl-butyric acid ethyl ester
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methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoate
CID 44325948
ethenyl (2S)-2-benzamido-3-phenylpropanoate
CID 90679313
(S)-Benzoylamino-phenyl-acetic acid ethyl ester
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Arthonin
CID 11101959

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate (CID 10905710) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1CC=C(C=O)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate?
The InChIKey is IUOUIXYUKWJEFK-PHNZBSFLSA-N. The full InChI is InChI=1S/C25H33NO4/c1-16(2)21-12-9-17(3)13-22(21)30-25(29)23(20-11-10-18(14-20)15-27)26-24(28)19-7-5-4-6-8-19/h4-8,10,15-17,20-23H,9,11-14H2,1-3H3,(H,26,28)/t17-,20-,21+,22-,23+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate has a molecular weight of 411.54 g/mol, XLogP of 4.32, 7 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-propan-2-ylcyclohexyl] (2S)-2-benzamido-2-[(1R)-3-formylcyclopent-3-en-1-yl]acetate is sourced from PubChem (CID 10905710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).