methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate

C38H40N4O5 — CID 130274371

About methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate (PubChem CID 130274371) has the molecular formula C38H40N4O5 and a molecular weight of 632.76 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate
• PubChem CID: 130274371
• Molecular Formula: C38H40N4O5
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.30
• IUPAC Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate
• SMILES: COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1ccccc1CC[C@@H]1CNC[C@@H](CCOc2ccc(C#N)cc2)O1
• InChI: InChI=1S/C38H40N4O5/c1-45-38(44)42(37(43)36(40)35(29-11-4-2-5-12-29)30-13-6-3-7-14-30)34-15-9-8-10-28(34)18-21-32-25-41-26-33(47-32)22-23-46-31-19-16-27(24-39)17-20-31/h2-17,19-20,32-33,35-36,41H,18,21-23,25-26,40H2,1H3/t32-,33-,36+/m1/s1
• InChIKey: HTZBMPRCBGQUHY-CQXVEOKZSA-N
• XLogP: 5.58
• TPSA: 126.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate?

The IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate (CID 130274371) is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate?

The canonical SMILES for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1ccccc1CC[C@@H]1CNC[C@@H](CCOc2ccc(C#N)cc2)O1.

What is the InChIKey of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate?

The InChIKey is HTZBMPRCBGQUHY-CQXVEOKZSA-N. The full InChI is InChI=1S/C38H40N4O5/c1-45-38(44)42(37(43)36(40)35(29-11-4-2-5-12-29)30-13-6-3-7-14-30)34-15-9-8-10-28(34)18-21-32-25-41-26-33(47-32)22-23-46-31-19-16-27(24-39)17-20-31/h2-17,19-20,32-33,35-36,41H,18,21-23,25-26,40H2,1H3/t32-,33-,36+/m1/s1.

What are the key properties of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate?

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate has a molecular weight of 632.76 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[2-(4-cyanophenoxy)ethyl]morpholin-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 130274371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).