benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate

C39H38N4O7S — CID 11814526

About benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate

benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate (PubChem CID 11814526) has the molecular formula C39H38N4O7S and a molecular weight of 706.82 g/mol. Its IUPAC name is benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate
• PubChem CID: 11814526
• Molecular Formula: C39H38N4O7S
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.25
• IUPAC Name: benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate
• SMILES: COc1ccc(OC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CSCc2ccc3ccccc3n2)C(=O)NCC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C39H38N4O7S/c1-48-31-18-20-32(21-19-31)50-39(47)43-34(22-27-10-4-2-5-11-27)38(46)42-35(26-51-25-30-17-16-29-14-8-9-15-33(29)41-30)37(45)40-23-36(44)49-24-28-12-6-3-7-13-28/h2-21,34-35H,22-26H2,1H3,(H,40,45)(H,42,46)(H,43,47)/t34-,35-/m0/s1
• InChIKey: AWEXVHWHQAPDGD-PXLJZGITSA-N
• XLogP: 5.22
• TPSA: 144.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate?

The IUPAC name of benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate (CID 11814526) is benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate?

The canonical SMILES for benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate is COc1ccc(OC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CSCc2ccc3ccccc3n2)C(=O)NCC(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate?

The InChIKey is AWEXVHWHQAPDGD-PXLJZGITSA-N. The full InChI is InChI=1S/C39H38N4O7S/c1-48-31-18-20-32(21-19-31)50-39(47)43-34(22-27-10-4-2-5-11-27)38(46)42-35(26-51-25-30-17-16-29-14-8-9-15-33(29)41-30)37(45)40-23-36(44)49-24-28-12-6-3-7-13-28/h2-21,34-35H,22-26H2,1H3,(H,40,45)(H,42,46)(H,43,47)/t34-,35-/m0/s1.

What are the key properties of benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate?

benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate has a molecular weight of 706.82 g/mol, XLogP of 5.22, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-phenylpropanoyl]amino]-3-(quinolin-2-ylmethylsulfanyl)propanoyl]amino]acetate is sourced from PubChem (CID 11814526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).