[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate

C38H42N4O6 — CID 119025621

About [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate

[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate (PubChem CID 119025621) has the molecular formula C38H42N4O6 and a molecular weight of 650.78 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate
• PubChem CID: 119025621
• Molecular Formula: C38H42N4O6
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.31
• IUPAC Name: [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccccc2)CO1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H42N4O6/c1-46-38(45)42-35(34(29-16-7-3-8-17-29)30-18-9-4-10-19-30)36(43)41-33-20-12-11-15-28(33)21-22-32-24-39-31(25-47-32)26-48-37(44)40-23-27-13-5-2-6-14-27/h2-20,31-32,34-35,39H,21-26H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t31-,32+,35-/m0/s1
• InChIKey: MYPZZBCHYVILMP-UKAHRKLESA-N
• XLogP: 5.40
• TPSA: 127.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate?

The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate (CID 119025621) is [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate.

What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate?

The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccccc2)CO1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate?

The InChIKey is MYPZZBCHYVILMP-UKAHRKLESA-N. The full InChI is InChI=1S/C38H42N4O6/c1-46-38(45)42-35(34(29-16-7-3-8-17-29)30-18-9-4-10-19-30)36(43)41-33-20-12-11-15-28(33)21-22-32-24-39-31(25-47-32)26-48-37(44)40-23-27-13-5-2-6-14-27/h2-20,31-32,34-35,39H,21-26H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t31-,32+,35-/m0/s1.

What are the key properties of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate?

[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate has a molecular weight of 650.78 g/mol, XLogP of 5.40, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-benzylcarbamate is sourced from PubChem (CID 119025621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).