(2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

C42H50N2O6 — CID 67588802

About (2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 67588802) has the molecular formula C42H50N2O6 and a molecular weight of 678.87 g/mol. Its IUPAC name is (2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 67588802
• Molecular Formula: C42H50N2O6
• Molecular Weight: 678.87 g/mol
• Exact Mass: 678.37
• IUPAC Name: (2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: COc1ccccc1OC(=O)C(CCC(C)C)CN(CC(C)C)C(=O)N[C@@](Cc1ccccc1)(Cc1ccc(-c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C42H50N2O6/c1-30(2)20-23-36(39(45)50-38-19-13-12-18-37(38)49-5)29-44(28-31(3)4)41(48)43-42(40(46)47,26-32-14-8-6-9-15-32)27-33-21-24-35(25-22-33)34-16-10-7-11-17-34/h6-19,21-22,24-25,30-31,36H,20,23,26-29H2,1-5H3,(H,43,48)(H,46,47)/t36?,42-/m0/s1
• InChIKey: NIWRMQZCTRJADR-RSUXCQCMSA-N
• XLogP: 8.30
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.87
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The IUPAC name of (2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 67588802) is (2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is COc1ccccc1OC(=O)C(CCC(C)C)CN(CC(C)C)C(=O)N[C@@](Cc1ccccc1)(Cc1ccc(-c2ccccc2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The InChIKey is NIWRMQZCTRJADR-RSUXCQCMSA-N. The full InChI is InChI=1S/C42H50N2O6/c1-30(2)20-23-36(39(45)50-38-19-13-12-18-37(38)49-5)29-44(28-31(3)4)41(48)43-42(40(46)47,26-32-14-8-6-9-15-32)27-33-21-24-35(25-22-33)34-16-10-7-11-17-34/h6-19,21-22,24-25,30-31,36H,20,23,26-29H2,1-5H3,(H,43,48)(H,46,47)/t36?,42-/m0/s1.

What are the key properties of (2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?

(2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 678.87 g/mol, XLogP of 8.30, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-benzyl-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 67588802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).