2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

C42H67N3O6 — CID 163151659

About 2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (PubChem CID 163151659) has the molecular formula C42H67N3O6 and a molecular weight of 710.01 g/mol. Its IUPAC name is 2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• PubChem CID: 163151659
• Molecular Formula: C42H67N3O6
• Molecular Weight: 710.01 g/mol
• Exact Mass: 709.50
• IUPAC Name: 2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]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(CNC(C)Cc3cccc(O)c3)C(CC3=CCNC(N)=C3)C2)C(O)C1
• InChI: InChI=1S/C42H67N3O6/c1-3-4-6-10-30-15-16-33(39(48)24-30)12-7-5-8-14-37(41(49)50)38(47)17-19-42(51)26-34(22-32-18-20-44-40(43)25-32)35(27-42)28-45-29(2)21-31-11-9-13-36(46)23-31/h9,11,13,15-16,18,23,25,29-30,33-35,37-39,44-48,51H,3-8,10,12,14,17,19-22,24,26-28,43H2,1-2H3,(H,49,50)
• InChIKey: NOKUJFNTECXDNF-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 168.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.01
LogP ≤ 5	6.32
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 2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The IUPAC name of 2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (CID 163151659) is 2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

What is the SMILES notation for 2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The canonical SMILES for 2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]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(CNC(C)Cc3cccc(O)c3)C(CC3=CCNC(N)=C3)C2)C(O)C1.

What is the InChIKey of 2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The InChIKey is NOKUJFNTECXDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67N3O6/c1-3-4-6-10-30-15-16-33(39(48)24-30)12-7-5-8-14-37(41(49)50)38(47)17-19-42(51)26-34(22-32-18-20-44-40(43)25-32)35(27-42)28-45-29(2)21-31-11-9-13-36(46)23-31/h9,11,13,15-16,18,23,25,29-30,33-35,37-39,44-48,51H,3-8,10,12,14,17,19-22,24,26-28,43H2,1-2H3,(H,49,50).

What are the key properties of 2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid has a molecular weight of 710.01 g/mol, XLogP of 6.32, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[1-(3-hydroxyphenyl)propan-2-ylamino]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is sourced from PubChem (CID 163151659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).