[(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C29H40F2N2O10 — CID 122657737

About [(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

[(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 122657737) has the molecular formula C29H40F2N2O10 and a molecular weight of 614.64 g/mol. Its IUPAC name is [(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
• PubChem CID: 122657737
• Molecular Formula: C29H40F2N2O10
• Molecular Weight: 614.64 g/mol
• Exact Mass: 614.27
• IUPAC Name: [(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
• SMILES: C[C@@H](COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O)NC(=O)COCCO[N+](=O)[O-]
• InChI: InChI=1S/C29H40F2N2O10/c1-21(32-27(36)19-40-15-16-43-33(38)39)18-41-28(37)12-8-3-2-7-11-23-24(26(35)17-25(23)34)13-14-29(30,31)20-42-22-9-5-4-6-10-22/h2,4-7,9-10,13-14,21,23-26,34-35H,3,8,11-12,15-20H2,1H3,(H,32,36)/b7-2-,14-13+/t21-,23+,24+,25-,26+/m0/s1
• InChIKey: QNEJPRRKEJRUKU-NGFUWIJVSA-N
• XLogP: 3.00
• TPSA: 166.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.64
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The IUPAC name of [(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 122657737) is [(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

What is the SMILES notation for [(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The canonical SMILES for [(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is C[C@@H](COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O)NC(=O)COCCO[N+](=O)[O-].

What is the InChIKey of [(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The InChIKey is QNEJPRRKEJRUKU-NGFUWIJVSA-N. The full InChI is InChI=1S/C29H40F2N2O10/c1-21(32-27(36)19-40-15-16-43-33(38)39)18-41-28(37)12-8-3-2-7-11-23-24(26(35)17-25(23)34)13-14-29(30,31)20-42-22-9-5-4-6-10-22/h2,4-7,9-10,13-14,21,23-26,34-35H,3,8,11-12,15-20H2,1H3,(H,32,36)/b7-2-,14-13+/t21-,23+,24+,25-,26+/m0/s1.

What are the key properties of [(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

[(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 614.64 g/mol, XLogP of 3.00, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 122657737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).