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

C39H39ClN2O5 — CID 146584443

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

4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (PubChem CID 146584443) has the molecular formula C39H39ClN2O5 and a molecular weight of 651.20 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-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]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
• PubChem CID: 146584443
• Molecular Formula: C39H39ClN2O5
• Molecular Weight: 651.20 g/mol
• Exact Mass: 650.25
• IUPAC Name: 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
• SMILES: CN(CC(Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C(CC(=O)O)[C@H]1CCc2ccccc21
• InChI: InChI=1S/C39H39ClN2O5/c1-41(38(45)35(22-37(43)44)34-20-17-26-9-3-4-10-29(26)34)23-28(21-25-15-18-27(40)19-16-25)42(2)39(46)47-24-36-32-13-7-5-11-30(32)31-12-6-8-14-33(31)36/h3-16,18-19,28,34-36H,17,20-24H2,1-2H3,(H,43,44)/t28?,34-,35?/m0/s1
• InChIKey: ZUBZLSODEXEDNJ-MUARPBCVSA-N
• XLogP: 7.41
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.20
LogP ≤ 5	7.41
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]-methylamino]-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]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (CID 146584443) is 4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-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]-methylamino]-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]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is CN(CC(Cc1ccc(Cl)cc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)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]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?

The InChIKey is ZUBZLSODEXEDNJ-MUARPBCVSA-N. The full InChI is InChI=1S/C39H39ClN2O5/c1-41(38(45)35(22-37(43)44)34-20-17-26-9-3-4-10-29(26)34)23-28(21-25-15-18-27(40)19-16-25)42(2)39(46)47-24-36-32-13-7-5-11-30(32)31-12-6-8-14-33(31)36/h3-16,18-19,28,34-36H,17,20-24H2,1-2H3,(H,43,44)/t28?,34-,35?/m0/s1.

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

4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid has a molecular weight of 651.20 g/mol, XLogP of 7.41, 11 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]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 146584443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).