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

C43H66N3O5- — CID 162791453

About (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[(4-ethylpyrrol-1-id-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-[(4-ethylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 162791453) has the molecular formula C43H66N3O5- and a molecular weight of 705.02 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[(4-ethylpyrrol-1-id-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-[(4-ethylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 162791453
• Molecular Formula: C43H66N3O5-
• Molecular Weight: 705.02 g/mol
• Exact Mass: 704.50
• IUPAC Name: (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[(4-ethylpyrrol-1-id-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](CCCCCC(C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](C3(c4ccnc(N)c4)CCCC3)C[C@H]2Cc2cc(CC)c[n-]2)[C@H](O)C1
• InChI: InChI=1S/C43H66N3O5/c1-3-5-7-12-31-15-16-32(39(48)24-31)13-8-6-9-14-37(41(49)50)38(47)17-21-43(51)28-35(25-34(43)26-36-23-30(4-2)29-46-36)42(19-10-11-20-42)33-18-22-45-40(44)27-33/h15-16,18,22-23,27,29,31-32,34-35,37-39,47-48,51H,3-14,17,19-21,24-26,28H2,1-2H3,(H2,44,45)(H,49,50)/q-1/t31-,32-,34+,35-,37?,38-,39-,43+/m1/s1
• InChIKey: FIZRTUBXUCFVDT-WYMCCLLDSA-N
• XLogP: 7.92
• TPSA: 151.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.02
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[(4-ethylpyrrol-1-id-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-[(4-ethylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 162791453) is (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[(4-ethylpyrrol-1-id-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-[(4-ethylpyrrol-1-id-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-[(4-ethylpyrrol-1-id-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](CCCCCC(C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](C3(c4ccnc(N)c4)CCCC3)C[C@H]2Cc2cc(CC)c[n-]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-[(4-ethylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The InChIKey is FIZRTUBXUCFVDT-WYMCCLLDSA-N. The full InChI is InChI=1S/C43H66N3O5/c1-3-5-7-12-31-15-16-32(39(48)24-31)13-8-6-9-14-37(41(49)50)38(47)17-21-43(51)28-35(25-34(43)26-36-23-30(4-2)29-46-36)42(19-10-11-20-42)33-18-22-45-40(44)27-33/h15-16,18,22-23,27,29,31-32,34-35,37-39,47-48,51H,3-14,17,19-21,24-26,28H2,1-2H3,(H2,44,45)(H,49,50)/q-1/t31-,32-,34+,35-,37?,38-,39-,43+/m1/s1.

What are the key properties of (2S)-2-[(1R)-3-[(1S,2S,4R)-4-[1-(2-amino-4-pyridinyl)cyclopentyl]-2-[(4-ethylpyrrol-1-id-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-[(4-ethylpyrrol-1-id-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 705.02 g/mol, XLogP of 7.92, 20 rotatable bonds, 5 hydrogen bond donors, and 6 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-[(4-ethylpyrrol-1-id-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 162791453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).