(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide

C37H57NO7 — CID 58657879

About (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide

(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide (PubChem CID 58657879) has the molecular formula C37H57NO7 and a molecular weight of 627.86 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide
• PubChem CID: 58657879
• Molecular Formula: C37H57NO7
• Molecular Weight: 627.86 g/mol
• Exact Mass: 627.41
• IUPAC Name: (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide
• SMILES: CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC2(CCc3ccccc3)OCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
• InChI: InChI=1S/C37H57NO7/c1-2-38-34(39)17-9-4-3-8-16-30-31(21-23-37(42-26-27-43-37)22-20-29-14-6-5-7-15-29)33(45-36-19-11-13-25-41-36)28-32(30)44-35-18-10-12-24-40-35/h3,5-8,14-15,30-33,35-36H,2,4,9-13,16-28H2,1H3,(H,38,39)/b8-3-/t30-,31-,32+,33-,35?,36?/m1/s1
• InChIKey: PWKFLPORHFMACF-RBMCDUCXSA-N
• XLogP: 6.85
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.86
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide?

The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide (CID 58657879) is (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide.

What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide?

The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide is CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](CCC2(CCc3ccccc3)OCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1.

What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide?

The InChIKey is PWKFLPORHFMACF-RBMCDUCXSA-N. The full InChI is InChI=1S/C37H57NO7/c1-2-38-34(39)17-9-4-3-8-16-30-31(21-23-37(42-26-27-43-37)22-20-29-14-6-5-7-15-29)33(45-36-19-11-13-25-41-36)28-32(30)44-35-18-10-12-24-40-35/h3,5-8,14-15,30-33,35-36H,2,4,9-13,16-28H2,1H3,(H,38,39)/b8-3-/t30-,31-,32+,33-,35?,36?/m1/s1.

What are the key properties of (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide?

(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide has a molecular weight of 627.86 g/mol, XLogP of 6.85, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethyl]cyclopentyl]-N-ethylhept-5-enamide is sourced from PubChem (CID 58657879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).