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

C27H31NO3 — CID 58697859

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

(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 58697859) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
• PubChem CID: 58697859
• Molecular Formula: C27H31NO3
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.23
• IUPAC Name: (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C27H31NO3/c29-25(30)11-7-2-1-6-10-24-22-16-17-23(18-22)26(24)28-27(31)21-14-12-20(13-15-21)19-8-4-3-5-9-19/h1,3-6,8-9,12-15,22-24,26H,2,7,10-11,16-18H2,(H,28,31)(H,29,30)/b6-1-/t22-,23+,24-,26-/m1/s1
• InChIKey: ZBNLHDTZKLXXJV-ODYQMHKDSA-N
• XLogP: 5.70
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 58697859) is (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(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 (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?

The InChIKey is ZBNLHDTZKLXXJV-ODYQMHKDSA-N. The full InChI is InChI=1S/C27H31NO3/c29-25(30)11-7-2-1-6-10-24-22-16-17-23(18-22)26(24)28-27(31)21-14-12-20(13-15-21)19-8-4-3-5-9-19/h1,3-6,8-9,12-15,22-24,26H,2,7,10-11,16-18H2,(H,28,31)(H,29,30)/b6-1-/t22-,23+,24-,26-/m1/s1.

What are the key properties of (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?

(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 417.55 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 58697859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).