(2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid

C44H46N2O7 — CID 67588799

About (2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid

(2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid (PubChem CID 67588799) has the molecular formula C44H46N2O7 and a molecular weight of 714.86 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
• PubChem CID: 67588799
• Molecular Formula: C44H46N2O7
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.33
• IUPAC Name: (2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
• SMILES: COc1ccccc1OC(=O)[C@H](CN(CC(C)C)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1)OCc1ccccc1
• InChI: InChI=1S/C44H46N2O7/c1-31(2)28-46(29-40(52-30-33-17-9-5-10-18-33)43(49)53-39-22-14-13-21-38(39)51-3)44(50)45-41(42(47)48)37(27-32-15-7-4-8-16-32)36-25-23-35(24-26-36)34-19-11-6-12-20-34/h4-26,31,37,40-41H,27-30H2,1-3H3,(H,45,50)(H,47,48)/t37?,40-,41-/m0/s1
• InChIKey: YHUQLOGMMXCWFO-SCVVVUOLSA-N
• XLogP: 8.00
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid?

The IUPAC name of (2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid (CID 67588799) is (2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid.

What is the SMILES notation for (2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid?

The canonical SMILES for (2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid is COc1ccccc1OC(=O)[C@H](CN(CC(C)C)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1)OCc1ccccc1.

What is the InChIKey of (2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid?

The InChIKey is YHUQLOGMMXCWFO-SCVVVUOLSA-N. The full InChI is InChI=1S/C44H46N2O7/c1-31(2)28-46(29-40(52-30-33-17-9-5-10-18-33)43(49)53-39-22-14-13-21-38(39)51-3)44(50)45-41(42(47)48)37(27-32-15-7-4-8-16-32)36-25-23-35(24-26-36)34-19-11-6-12-20-34/h4-26,31,37,40-41H,27-30H2,1-3H3,(H,45,50)(H,47,48)/t37?,40-,41-/m0/s1.

What are the key properties of (2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid?

(2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid has a molecular weight of 714.86 g/mol, XLogP of 8.00, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid is sourced from PubChem (CID 67588799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).