benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate

C44H46N2O7 — CID 18393214

About benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate

benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 18393214) has the molecular formula C44H46N2O7 and a molecular weight of 714.86 g/mol. Its IUPAC name is benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
• PubChem CID: 18393214
• Molecular Formula: C44H46N2O7
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.33
• IUPAC Name: benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
• SMILES: COc1ccccc1OC(=O)C(CN(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C44H46N2O7/c1-32(2)28-46(29-41(51-30-34-15-7-4-8-16-34)43(48)53-40-22-14-13-21-39(40)50-3)44(49)45-38(42(47)52-31-35-17-9-5-10-18-35)27-33-23-25-37(26-24-33)36-19-11-6-12-20-36/h4-26,32,38,41H,27-31H2,1-3H3,(H,45,49)/t38-,41?/m0/s1
• InChIKey: YRPAEJBTIXIFIS-OTKZQKHGSA-N
• XLogP: 7.88
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate (CID 18393214) is benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate.

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

The canonical SMILES for benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate is COc1ccccc1OC(=O)C(CN(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1)OCc1ccccc1.

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

The InChIKey is YRPAEJBTIXIFIS-OTKZQKHGSA-N. The full InChI is InChI=1S/C44H46N2O7/c1-32(2)28-46(29-41(51-30-34-15-7-4-8-16-34)43(48)53-40-22-14-13-21-39(40)50-3)44(49)45-38(42(47)52-31-35-17-9-5-10-18-35)27-33-23-25-37(26-24-33)36-19-11-6-12-20-36/h4-26,32,38,41H,27-31H2,1-3H3,(H,45,49)/t38-,41?/m0/s1.

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

benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 714.86 g/mol, XLogP of 7.88, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 18393214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).