4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid

C41H41ClF2N2O5 — CID 146584259

About 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid

4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (PubChem CID 146584259) has the molecular formula C41H41ClF2N2O5 and a molecular weight of 715.24 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
• PubChem CID: 146584259
• Molecular Formula: C41H41ClF2N2O5
• Molecular Weight: 715.24 g/mol
• Exact Mass: 714.27
• IUPAC Name: 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
• SMILES: CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(Cl)cc1)CN(CCC(F)F)C(=O)C(CC(=O)O)[C@H]1CCc2ccccc21
• InChI: InChI=1S/C41H41ClF2N2O5/c1-45(41(50)51-25-37-33-12-6-4-10-31(33)32-11-5-7-13-34(32)37)29(22-26-14-17-28(42)18-15-26)24-46(21-20-38(43)44)40(49)36(23-39(47)48)35-19-16-27-8-2-3-9-30(27)35/h2-15,17-18,29,35-38H,16,19-25H2,1H3,(H,47,48)/t29?,35-,36?/m0/s1
• InChIKey: STWSCCGHRDIVCE-LSECRWMPSA-N
• XLogP: 8.44
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.24
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (CID 146584259) is 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(Cl)cc1)CN(CCC(F)F)C(=O)C(CC(=O)O)[C@H]1CCc2ccccc21.

What is the InChIKey of 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?

The InChIKey is STWSCCGHRDIVCE-LSECRWMPSA-N. The full InChI is InChI=1S/C41H41ClF2N2O5/c1-45(41(50)51-25-37-33-12-6-4-10-31(33)32-11-5-7-13-34(32)37)29(22-26-14-17-28(42)18-15-26)24-46(21-20-38(43)44)40(49)36(23-39(47)48)35-19-16-27-8-2-3-9-30(27)35/h2-15,17-18,29,35-38H,16,19-25H2,1H3,(H,47,48)/t29?,35-,36?/m0/s1.

What are the key properties of 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?

4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid has a molecular weight of 715.24 g/mol, XLogP of 8.44, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 146584259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).