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

C41H47N3O7 — CID 18393208

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

benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 18393208) has the molecular formula C41H47N3O7 and a molecular weight of 693.84 g/mol. Its IUPAC name is benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
• PubChem CID: 18393208
• Molecular Formula: C41H47N3O7
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.34
• IUPAC Name: benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
• SMILES: CC(=O)NCCOC(=O)C(CN(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C41H47N3O7/c1-30(2)26-44(27-38(40(47)49-24-23-42-31(3)45)50-28-33-13-7-4-8-14-33)41(48)43-37(39(46)51-29-34-15-9-5-10-16-34)25-32-19-21-36(22-20-32)35-17-11-6-12-18-35/h4-22,30,37-38H,23-29H2,1-3H3,(H,42,45)(H,43,48)/t37-,38?/m0/s1
• InChIKey: AGCLDEPJGBSAOQ-AIQPRDSRSA-N
• XLogP: 5.94
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate (CID 18393208) is benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate.

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

The canonical SMILES for benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate is CC(=O)NCCOC(=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-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate?

The InChIKey is AGCLDEPJGBSAOQ-AIQPRDSRSA-N. The full InChI is InChI=1S/C41H47N3O7/c1-30(2)26-44(27-38(40(47)49-24-23-42-31(3)45)50-28-33-13-7-4-8-14-33)41(48)43-37(39(46)51-29-34-15-9-5-10-16-34)25-32-19-21-36(22-20-32)35-17-11-6-12-18-35/h4-22,30,37-38H,23-29H2,1-3H3,(H,42,45)(H,43,48)/t37-,38?/m0/s1.

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

benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 693.84 g/mol, XLogP of 5.94, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 18393208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).