(2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

C39H42N2O5 — CID 67589757

About (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 67589757) has the molecular formula C39H42N2O5 and a molecular weight of 618.77 g/mol. Its IUPAC name is (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 67589757
• Molecular Formula: C39H42N2O5
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.31
• IUPAC Name: (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: CC(C)CN(CCC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C39H42N2O5/c1-27(2)25-41(23-22-35(42)46-26-28-10-5-3-6-11-28)39(45)40-37(38(43)44)36(34-21-18-30-14-9-15-33(30)24-34)32-19-16-31(17-20-32)29-12-7-4-8-13-29/h3-8,10-13,16-21,24,27,36-37H,9,14-15,22-23,25-26H2,1-2H3,(H,40,45)(H,43,44)/t36?,37-/m0/s1
• InChIKey: LWHURCQPHISNGC-RWXFGYRSSA-N
• XLogP: 7.23
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The IUPAC name of (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 67589757) is (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

What is the SMILES notation for (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The canonical SMILES for (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)CN(CCC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)CCC2.

What is the InChIKey of (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The InChIKey is LWHURCQPHISNGC-RWXFGYRSSA-N. The full InChI is InChI=1S/C39H42N2O5/c1-27(2)25-41(23-22-35(42)46-26-28-10-5-3-6-11-28)39(45)40-37(38(43)44)36(34-21-18-30-14-9-15-33(30)24-34)32-19-16-31(17-20-32)29-12-7-4-8-13-29/h3-8,10-13,16-21,24,27,36-37H,9,14-15,22-23,25-26H2,1-2H3,(H,40,45)(H,43,44)/t36?,37-/m0/s1.

What are the key properties of (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?

(2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 618.77 g/mol, XLogP of 7.23, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 67589757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).