(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide

C26H38BrNO3S — CID 11713397

About (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide

(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide (PubChem CID 11713397) has the molecular formula C26H38BrNO3S and a molecular weight of 524.57 g/mol. Its IUPAC name is (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide
• PubChem CID: 11713397
• Molecular Formula: C26H38BrNO3S
• Molecular Weight: 524.57 g/mol
• Exact Mass: 523.18
• IUPAC Name: (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide
• SMILES: C=CC1CC(O)[C@H](C/C=C\CCCC(=O)NCC)[C@H]1/C=C/[C@@H](O)CCc1cc(Br)c(C)s1
• InChI: InChI=1S/C26H38BrNO3S/c1-4-19-16-25(30)23(10-8-6-7-9-11-26(31)28-5-2)22(19)15-13-20(29)12-14-21-17-24(27)18(3)32-21/h4,6,8,13,15,17,19-20,22-23,25,29-30H,1,5,7,9-12,14,16H2,2-3H3,(H,28,31)/b8-6-,15-13+/t19?,20-,22-,23+,25?/m0/s1
• InChIKey: XQXISKMFTGRDAC-QDRRAHEFSA-N
• XLogP: 5.72
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide?

The IUPAC name of (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide (CID 11713397) is (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide.

What is the SMILES notation for (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide?

The canonical SMILES for (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide is C=CC1CC(O)[C@H](C/C=C\CCCC(=O)NCC)[C@H]1/C=C/[C@@H](O)CCc1cc(Br)c(C)s1.

What is the InChIKey of (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide?

The InChIKey is XQXISKMFTGRDAC-QDRRAHEFSA-N. The full InChI is InChI=1S/C26H38BrNO3S/c1-4-19-16-25(30)23(10-8-6-7-9-11-26(31)28-5-2)22(19)15-13-20(29)12-14-21-17-24(27)18(3)32-21/h4,6,8,13,15,17,19-20,22-23,25,29-30H,1,5,7,9-12,14,16H2,2-3H3,(H,28,31)/b8-6-,15-13+/t19?,20-,22-,23+,25?/m0/s1.

What are the key properties of (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide?

(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide has a molecular weight of 524.57 g/mol, XLogP of 5.72, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide is sourced from PubChem (CID 11713397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).