N',N'-dibenzylethane-1,2-diamine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C49H55FN4O5 — CID 68903461

About N',N'-dibenzylethane-1,2-diamine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

N',N'-dibenzylethane-1,2-diamine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 68903461) has the molecular formula C49H55FN4O5 and a molecular weight of 799.00 g/mol. Its IUPAC name is N',N'-dibenzylethane-1,2-diamine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: N',N'-dibenzylethane-1,2-diamine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 68903461
• Molecular Formula: C49H55FN4O5
• Molecular Weight: 799.00 g/mol
• Exact Mass: 798.42
• IUPAC Name: N',N'-dibenzylethane-1,2-diamine;(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.NCCN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C33H35FN2O5.C16H20N2/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;17-11-12-18(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);1-10H,11-14,17H2/t26-,27-;/m1./s1
• InChIKey: IOLZNZUSCAVORG-CNZCJKERSA-N
• XLogP: 8.96
• TPSA: 141.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.00
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N',N'-dibenzylethane-1,2-diamine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 68903461) is N',N'-dibenzylethane-1,2-diamine;(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 N',N'-dibenzylethane-1,2-diamine;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for N',N'-dibenzylethane-1,2-diamine;(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.NCCN(Cc1ccccc1)Cc1ccccc1.

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

The InChIKey is IOLZNZUSCAVORG-CNZCJKERSA-N. The full InChI is InChI=1S/C33H35FN2O5.C16H20N2/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;17-11-12-18(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);1-10H,11-14,17H2/t26-,27-;/m1./s1.

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

N',N'-dibenzylethane-1,2-diamine;(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 799.00 g/mol, XLogP of 8.96, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-dibenzylethane-1,2-diamine;(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 68903461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).