methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate

C38H42N2O5 — CID 69103062

About methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate

methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate (PubChem CID 69103062) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate
• PubChem CID: 69103062
• Molecular Formula: C38H42N2O5
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.31
• IUPAC Name: methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(CCN(Cc3ccccc3)C[C@@H](OC3CCCCO3)c3ccccc3)cc2)cc1NC(C)=O
• InChI: InChI=1S/C38H42N2O5/c1-28(41)39-35-25-33(20-21-34(35)38(42)43-2)31-18-16-29(17-19-31)22-23-40(26-30-11-5-3-6-12-30)27-36(32-13-7-4-8-14-32)45-37-15-9-10-24-44-37/h3-8,11-14,16-21,25,36-37H,9-10,15,22-24,26-27H2,1-2H3,(H,39,41)/t36-,37?/m1/s1
• InChIKey: XNVCINLNBGZUGK-RKROREJRSA-N
• XLogP: 7.43
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate?

The IUPAC name of methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate (CID 69103062) is methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate.

What is the SMILES notation for methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate?

The canonical SMILES for methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CCN(Cc3ccccc3)C[C@@H](OC3CCCCO3)c3ccccc3)cc2)cc1NC(C)=O.

What is the InChIKey of methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate?

The InChIKey is XNVCINLNBGZUGK-RKROREJRSA-N. The full InChI is InChI=1S/C38H42N2O5/c1-28(41)39-35-25-33(20-21-34(35)38(42)43-2)31-18-16-29(17-19-31)22-23-40(26-30-11-5-3-6-12-30)27-36(32-13-7-4-8-14-32)45-37-15-9-10-24-44-37/h3-8,11-14,16-21,25,36-37H,9-10,15,22-24,26-27H2,1-2H3,(H,39,41)/t36-,37?/m1/s1.

What are the key properties of methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate?

methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate has a molecular weight of 606.76 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-acetamido-4-[4-[2-[benzyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 69103062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).