7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide

C24H36BrNO6S2 — CID 91511994

About 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide

7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide (PubChem CID 91511994) has the molecular formula C24H36BrNO6S2 and a molecular weight of 578.59 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide
• PubChem CID: 91511994
• Molecular Formula: C24H36BrNO6S2
• Molecular Weight: 578.59 g/mol
• Exact Mass: 577.12
• IUPAC Name: 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide
• SMILES: CCS(=O)(=O)NC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)CCc2cc(Br)c(C)s2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C24H36BrNO6S2/c1-3-34(31,32)26-24(30)9-7-5-4-6-8-19-20(23(29)15-22(19)28)13-11-17(27)10-12-18-14-21(25)16(2)33-18/h4,6,11,13-14,17,19-20,22-23,27-29H,3,5,7-10,12,15H2,1-2H3,(H,26,30)/t17-,19+,20+,22-,23+/m0/s1
• InChIKey: FPSODEQEHLFRBM-XXEXIIQFSA-N
• XLogP: 3.61
• TPSA: 123.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
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 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide?

The IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide (CID 91511994) is 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide.

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

The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide is CCS(=O)(=O)NC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)CCc2cc(Br)c(C)s2)[C@H](O)C[C@@H]1O.

What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide?

The InChIKey is FPSODEQEHLFRBM-XXEXIIQFSA-N. The full InChI is InChI=1S/C24H36BrNO6S2/c1-3-34(31,32)26-24(30)9-7-5-4-6-8-19-20(23(29)15-22(19)28)13-11-17(27)10-12-18-14-21(25)16(2)33-18/h4,6,11,13-14,17,19-20,22-23,27-29H,3,5,7-10,12,15H2,1-2H3,(H,26,30)/t17-,19+,20+,22-,23+/m0/s1.

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

7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide has a molecular weight of 578.59 g/mol, XLogP of 3.61, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide is sourced from PubChem (CID 91511994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).