methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate

C28H33NO3 — CID 58697860

IUPACmethyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H33NO3/c1-32-26(30)12-8-3-2-7-11-25-23-17-18-24(19-23)27(25)29-28(31)22-15-13-21(14-16-22)20-9-5-4-6-10-20/h2,4-7,9-10,13-16,23-25,27H,3,8,11-12,17-19H2,1H3,(H,29,31)/b7-2-/t23-,24+,25-,27-/m1/s1
InChIKeyHZMMAESXPUKEQG-QKNUJFJRSA-N
MW431.58 g/mol
LogP5.79
Rot. Bonds9

About methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate (PubChem CID 58697860) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
PubChem CID58697860
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H33NO3/c1-32-26(30)12-8-3-2-7-11-25-23-17-18-24(19-23)27(25)29-28(31)22-15-13-21(14-16-22)20-9-5-4-6-10-20/h2,4-7,9-10,13-16,23-25,27H,3,8,11-12,17-19H2,1H3,(H,29,31)/b7-2-/t23-,24+,25-,27-/m1/s1
InChIKeyHZMMAESXPUKEQG-QKNUJFJRSA-N
XLogP5.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate (CID 58697860) is methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate?
The InChIKey is HZMMAESXPUKEQG-QKNUJFJRSA-N. The full InChI is InChI=1S/C28H33NO3/c1-32-26(30)12-8-3-2-7-11-25-23-17-18-24(19-23)27(25)29-28(31)22-15-13-21(14-16-22)20-9-5-4-6-10-20/h2,4-7,9-10,13-16,23-25,27H,3,8,11-12,17-19H2,1H3,(H,29,31)/b7-2-/t23-,24+,25-,27-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate has a molecular weight of 431.58 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate is sourced from PubChem (CID 58697860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).