(2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

C47H67N3O7 — CID 162794114

About (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

(2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 162794114) has the molecular formula C47H67N3O7 and a molecular weight of 786.07 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 162794114
• Molecular Formula: C47H67N3O7
• Molecular Weight: 786.07 g/mol
• Exact Mass: 785.50
• IUPAC Name: (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• SMILES: CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](C3(c4ccnc(N)c4)CCCC3)C[C@H]2Cc2ccc(-c3cc(O)cc(O)c3)[nH]2)[C@H](O)C1
• InChI: InChI=1S/C47H67N3O7/c1-2-3-5-10-31-13-14-32(43(54)23-31)11-6-4-7-12-40(45(55)56)42(53)17-21-47(57)30-36(46(19-8-9-20-46)34-18-22-49-44(48)28-34)26-35(47)27-37-15-16-41(50-37)33-24-38(51)29-39(52)25-33/h13-16,18,22,24-25,28-29,31-32,35-36,40,42-43,50-54,57H,2-12,17,19-21,23,26-27,30H2,1H3,(H2,48,49)(H,55,56)/t31-,32-,35+,36-,40+,42-,43-,47+/m1/s1
• InChIKey: DRZFKODTYQBQMT-VPFJMDJESA-N
• XLogP: 8.81
• TPSA: 193.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.07
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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 (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The IUPAC name of (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 162794114) is (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

What is the SMILES notation for (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The canonical SMILES for (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](C3(c4ccnc(N)c4)CCCC3)C[C@H]2Cc2ccc(-c3cc(O)cc(O)c3)[nH]2)[C@H](O)C1.

What is the InChIKey of (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The InChIKey is DRZFKODTYQBQMT-VPFJMDJESA-N. The full InChI is InChI=1S/C47H67N3O7/c1-2-3-5-10-31-13-14-32(43(54)23-31)11-6-4-7-12-40(45(55)56)42(53)17-21-47(57)30-36(46(19-8-9-20-46)34-18-22-49-44(48)28-34)26-35(47)27-37-15-16-41(50-37)33-24-38(51)29-39(52)25-33/h13-16,18,22,24-25,28-29,31-32,35-36,40,42-43,50-54,57H,2-12,17,19-21,23,26-27,30H2,1H3,(H2,48,49)(H,55,56)/t31-,32-,35+,36-,40+,42-,43-,47+/m1/s1.

What are the key properties of (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

(2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 786.07 g/mol, XLogP of 8.81, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[[5-(3,5-dihydroxyphenyl)-1H-pyrrol-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 162794114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).