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

C45H65N3O5 — CID 162819532

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

2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (PubChem CID 162819532) has the molecular formula C45H65N3O5 and a molecular weight of 728.03 g/mol. Its IUPAC name is 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• PubChem CID: 162819532
• Molecular Formula: C45H65N3O5
• Molecular Weight: 728.03 g/mol
• Exact Mass: 727.49
• IUPAC Name: 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• SMILES: CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)CCC2(O)CC(Cc3ccnc(N)c3)CC2Cc2ccc(CCc3ccccc3)[nH]2)C(O)C1
• InChI: InChI=1S/C45H65N3O5/c1-2-3-6-13-33-16-18-36(42(50)28-33)14-9-5-10-15-40(44(51)52)41(49)22-24-45(53)31-35(26-34-23-25-47-43(46)29-34)27-37(45)30-39-21-20-38(48-39)19-17-32-11-7-4-8-12-32/h4,7-8,11-12,16,18,20-21,23,25,29,33,35-37,40-42,48-50,53H,2-3,5-6,9-10,13-15,17,19,22,24,26-28,30-31H2,1H3,(H2,46,47)(H,51,52)
• InChIKey: IMAVIIFQLYECOL-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 152.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.03
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	6
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 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The IUPAC name of 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (CID 162819532) is 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

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

The canonical SMILES for 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)CCC2(O)CC(Cc3ccnc(N)c3)CC2Cc2ccc(CCc3ccccc3)[nH]2)C(O)C1.

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

The InChIKey is IMAVIIFQLYECOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H65N3O5/c1-2-3-6-13-33-16-18-36(42(50)28-33)14-9-5-10-15-40(44(51)52)41(49)22-24-45(53)31-35(26-34-23-25-47-43(46)29-34)27-37(45)30-39-21-20-38(48-39)19-17-32-11-7-4-8-12-32/h4,7-8,11-12,16,18,20-21,23,25,29,33,35-37,40-42,48-50,53H,2-3,5-6,9-10,13-15,17,19,22,24,26-28,30-31H2,1H3,(H2,46,47)(H,51,52).

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

2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid has a molecular weight of 728.03 g/mol, XLogP of 8.25, 22 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is sourced from PubChem (CID 162819532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).