3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C37H46FN7O5 — CID 11227754

About 3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11227754) has the molecular formula C37H46FN7O5 and a molecular weight of 687.82 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: 3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 11227754
• Molecular Formula: C37H46FN7O5
• Molecular Weight: 687.82 g/mol
• Exact Mass: 687.35
• IUPAC Name: 3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.[H]/N=C(/N=C(N)N)N(C)C
• InChI: InChI=1S/C33H35FN2O5.C4H11N5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;1-9(2)4(7)8-3(5)6/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);1-2H3,(H5,5,6,7,8)/t26-,27-;/m1./s1
• InChIKey: VLPCHLVQRPFVJZ-CNZCJKERSA-N
• XLogP: 5.07
• TPSA: 203.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.82
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11227754) is 3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for 3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for 3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.[H]/N=C(/N=C(N)N)N(C)C.

What is the InChIKey of 3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is VLPCHLVQRPFVJZ-CNZCJKERSA-N. The full InChI is InChI=1S/C33H35FN2O5.C4H11N5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;1-9(2)4(7)8-3(5)6/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);1-2H3,(H5,5,6,7,8)/t26-,27-;/m1./s1.

What are the key properties of 3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 687.82 g/mol, XLogP of 5.07, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(diaminomethylidene)-1,1-dimethylguanidine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11227754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).