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

C24H36BrNO4S — CID 91023068

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

7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide (PubChem CID 91023068) has the molecular formula C24H36BrNO4S and a molecular weight of 514.53 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide.

Molecular Properties

• Compound Name: 7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
• PubChem CID: 91023068
• Molecular Formula: C24H36BrNO4S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 513.15
• IUPAC Name: 7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
• SMILES: Cc1sc(CC[C@H](O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)NCCO)cc1Br
• InChI: InChI=1S/C24H36BrNO4S/c1-17-22(25)16-20(31-17)12-11-19(28)10-8-18-9-13-23(29)21(18)6-4-2-3-5-7-24(30)26-14-15-27/h2,4,8,10,16,18-19,21,23,27-29H,3,5-7,9,11-15H2,1H3,(H,26,30)/t18-,19+,21+,23?/m0/s1
• InChIKey: SGFXSUBMWNCYGY-WTEKZAPDSA-N
• XLogP: 4.28
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide?

The IUPAC name of 7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide (CID 91023068) is 7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide.

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

The canonical SMILES for 7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide is Cc1sc(CC[C@H](O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)NCCO)cc1Br.

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

The InChIKey is SGFXSUBMWNCYGY-WTEKZAPDSA-N. The full InChI is InChI=1S/C24H36BrNO4S/c1-17-22(25)16-20(31-17)12-11-19(28)10-8-18-9-13-23(29)21(18)6-4-2-3-5-7-24(30)26-14-15-27/h2,4,8,10,16,18-19,21,23,27-29H,3,5-7,9,11-15H2,1H3,(H,26,30)/t18-,19+,21+,23?/m0/s1.

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

7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide has a molecular weight of 514.53 g/mol, XLogP of 4.28, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide is sourced from PubChem (CID 91023068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).