4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate

C29H31FN2O7-2 — CID 56947057

About 4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate

4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate (PubChem CID 56947057) has the molecular formula C29H31FN2O7-2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: 4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate
• PubChem CID: 56947057
• Molecular Formula: C29H31FN2O7-2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.21
• IUPAC Name: 4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate
• SMILES: CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccc(C(=O)[O-])cc1
• InChI: InChI=1S/C29H33FN2O7/c1-3-32-24(13-12-22(33)14-23(34)15-25(35)36)26(19-8-10-21(30)11-9-19)17(2)27(32)28(37)31-16-18-4-6-20(7-5-18)29(38)39/h4-11,22-23,33-34H,3,12-16H2,1-2H3,(H,31,37)(H,35,36)(H,38,39)/p-2/t22-,23-/m1/s1
• InChIKey: MFLMXRSHJVIMRF-DHIUTWEWSA-L
• XLogP: 1.10
• TPSA: 154.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate?

The IUPAC name of 4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate (CID 56947057) is 4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate.

What is the SMILES notation for 4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate?

The canonical SMILES for 4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate is CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccc(C(=O)[O-])cc1.

What is the InChIKey of 4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate?

The InChIKey is MFLMXRSHJVIMRF-DHIUTWEWSA-L. The full InChI is InChI=1S/C29H33FN2O7/c1-3-32-24(13-12-22(33)14-23(34)15-25(35)36)26(19-8-10-21(30)11-9-19)17(2)27(32)28(37)31-16-18-4-6-20(7-5-18)29(38)39/h4-11,22-23,33-34H,3,12-16H2,1-2H3,(H,31,37)(H,35,36)(H,38,39)/p-2/t22-,23-/m1/s1.

What are the key properties of 4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate?

4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate has a molecular weight of 538.57 g/mol, XLogP of 1.10, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 56947057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).