(4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid

C28H28FN3O3 — CID 67600506

About (4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid

(4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid (PubChem CID 67600506) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is (4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: (4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid
• PubChem CID: 67600506
• Molecular Formula: C28H28FN3O3
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.21
• IUPAC Name: (4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid
• SMILES: C[C@@](Cc1c[nH]c2ccccc12)(C(=O)NCCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)O
• InChI: InChI=1S/C28H28FN3O3/c1-28(17-22-18-31-25-10-6-5-9-24(22)25,26(33)30-16-15-20-7-3-2-4-8-20)32(27(34)35)19-21-11-13-23(29)14-12-21/h2-14,18,31H,15-17,19H2,1H3,(H,30,33)(H,34,35)/t28-/m1/s1
• InChIKey: SSMULYPVHNYDFU-MUUNZHRXSA-N
• XLogP: 5.15
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid?

The IUPAC name of (4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid (CID 67600506) is (4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid.

What is the SMILES notation for (4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid?

The canonical SMILES for (4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid is C[C@@](Cc1c[nH]c2ccccc12)(C(=O)NCCc1ccccc1)N(Cc1ccc(F)cc1)C(=O)O.

What is the InChIKey of (4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid?

The InChIKey is SSMULYPVHNYDFU-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-28(17-22-18-31-25-10-6-5-9-24(22)25,26(33)30-16-15-20-7-3-2-4-8-20)32(27(34)35)19-21-11-13-23(29)14-12-21/h2-14,18,31H,15-17,19H2,1H3,(H,30,33)(H,34,35)/t28-/m1/s1.

What are the key properties of (4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid?

(4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid has a molecular weight of 473.55 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 67600506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).