(2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate

C43H46N2O6 — CID 18393236

About (2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate

(2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate (PubChem CID 18393236) has the molecular formula C43H46N2O6 and a molecular weight of 686.85 g/mol. Its IUPAC name is (2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate.

Molecular Properties

• Compound Name: (2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
• PubChem CID: 18393236
• Molecular Formula: C43H46N2O6
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.34
• IUPAC Name: (2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
• SMILES: COc1ccccc1OC(=O)C(CCc1ccccc1)CN(CC(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C43H46N2O6/c1-31(2)28-45(29-37(25-22-32-14-6-4-7-15-32)41(46)51-40-21-13-12-20-39(40)49-3)43(48)44-38(42(47)50-30-33-16-8-5-9-17-33)27-34-23-24-35-18-10-11-19-36(35)26-34/h4-21,23-24,26,31,37-38H,22,25,27-30H2,1-3H3,(H,44,48)/t37?,38-/m0/s1
• InChIKey: QNIGPWYUOBQVJG-OALPUDEUSA-N
• XLogP: 8.03
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
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 (2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate?

The IUPAC name of (2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate (CID 18393236) is (2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate.

What is the SMILES notation for (2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate?

The canonical SMILES for (2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate is COc1ccccc1OC(=O)C(CCc1ccccc1)CN(CC(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OCc1ccccc1.

What is the InChIKey of (2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate?

The InChIKey is QNIGPWYUOBQVJG-OALPUDEUSA-N. The full InChI is InChI=1S/C43H46N2O6/c1-31(2)28-45(29-37(25-22-32-14-6-4-7-15-32)41(46)51-40-21-13-12-20-39(40)49-3)43(48)44-38(42(47)50-30-33-16-8-5-9-17-33)27-34-23-24-35-18-10-11-19-36(35)26-34/h4-21,23-24,26,31,37-38H,22,25,27-30H2,1-3H3,(H,44,48)/t37?,38-/m0/s1.

What are the key properties of (2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate?

(2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate has a molecular weight of 686.85 g/mol, XLogP of 8.03, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate is sourced from PubChem (CID 18393236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).