2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

C45H71N3O5 — CID 163182492

About 2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (PubChem CID 163182492) has the molecular formula C45H71N3O5 and a molecular weight of 734.08 g/mol. Its IUPAC name is 2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• PubChem CID: 163182492
• Molecular Formula: C45H71N3O5
• Molecular Weight: 734.08 g/mol
• Exact Mass: 733.54
• IUPAC Name: 2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• SMILES: CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)C2C=CC3C(CC4=CCNC(N)=C4)CC(Cc4cc(C(C)CC(C)C)c[nH]4)C3(O)C2)C(O)C1
• InChI: InChI=1S/C45H71N3O5/c1-5-6-8-11-31-14-15-33(41(49)22-31)12-9-7-10-13-39(44(51)52)43(50)34-16-17-40-35(21-32-18-19-47-42(46)23-32)24-37(45(40,53)27-34)26-38-25-36(28-48-38)30(4)20-29(2)3/h14-18,23,25,28-31,33-35,37,39-41,43,47-50,53H,5-13,19-22,24,26-27,46H2,1-4H3,(H,51,52)
• InChIKey: ZQVBTLTYAWFFOR-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 151.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.08
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	7
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-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The IUPAC name of 2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (CID 163182492) is 2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

What is the SMILES notation for 2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The canonical SMILES for 2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)C2C=CC3C(CC4=CCNC(N)=C4)CC(Cc4cc(C(C)CC(C)C)c[nH]4)C3(O)C2)C(O)C1.

What is the InChIKey of 2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The InChIKey is ZQVBTLTYAWFFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H71N3O5/c1-5-6-8-11-31-14-15-33(41(49)22-31)12-9-7-10-13-39(44(51)52)43(50)34-16-17-40-35(21-32-18-19-47-42(46)23-32)24-37(45(40,53)27-34)26-38-25-36(28-48-38)30(4)20-29(2)3/h14-18,23,25,28-31,33-35,37,39-41,43,47-50,53H,5-13,19-22,24,26-27,46H2,1-4H3,(H,51,52).

What are the key properties of 2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid has a molecular weight of 734.08 g/mol, XLogP of 8.13, 20 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-3a-hydroxy-3-[[4-(4-methylpentan-2-yl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is sourced from PubChem (CID 163182492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).