(2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

C39H42N2O5 — CID 54037508

About (2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 54037508) has the molecular formula C39H42N2O5 and a molecular weight of 618.77 g/mol. Its IUPAC name is (2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 54037508
• Molecular Formula: C39H42N2O5
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.31
• IUPAC Name: (2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: CC(C)CN(CC(Cc1ccccc1)C(=O)Oc1ccc2c(c1)CCC2)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C39H42N2O5/c1-27(2)25-41(39(45)40-36(37(42)43)23-29-16-18-32(19-17-29)30-12-7-4-8-13-30)26-34(22-28-10-5-3-6-11-28)38(44)46-35-21-20-31-14-9-15-33(31)24-35/h3-8,10-13,16-21,24,27,34,36H,9,14-15,22-23,25-26H2,1-2H3,(H,40,45)(H,42,43)/t34?,36-/m0/s1
• InChIKey: LJZSPHVJUCOYMK-XTNWEWJCSA-N
• XLogP: 6.97
• 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	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 54037508) is (2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)CN(CC(Cc1ccccc1)C(=O)Oc1ccc2c(c1)CCC2)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.

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

The InChIKey is LJZSPHVJUCOYMK-XTNWEWJCSA-N. The full InChI is InChI=1S/C39H42N2O5/c1-27(2)25-41(39(45)40-36(37(42)43)23-29-16-18-32(19-17-29)30-12-7-4-8-13-30)26-34(22-28-10-5-3-6-11-28)38(44)46-35-21-20-31-14-9-15-33(31)24-35/h3-8,10-13,16-21,24,27,34,36H,9,14-15,22-23,25-26H2,1-2H3,(H,40,45)(H,42,43)/t34?,36-/m0/s1.

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

(2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 618.77 g/mol, XLogP of 6.97, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-benzyl-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 54037508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).