methyl N-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-pyridin-4-ylphenoxy)methyl]morpholin-2-yl]ethyl]phenyl]carbamate

C41H42N4O5 — CID 118356537

About methyl N-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-pyridin-4-ylphenoxy)methyl]morpholin-2-yl]ethyl]phenyl]carbamate

methyl N-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-pyridin-4-ylphenoxy)methyl]morpholin-2-yl]ethyl]phenyl]carbamate (PubChem CID 118356537) has the molecular formula C41H42N4O5 and a molecular weight of 670.81 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-pyridin-4-ylphenoxy)methyl]morpholin-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-pyridin-4-ylphenoxy)methyl]morpholin-2-yl]ethyl]phenyl]carbamate
• PubChem CID: 118356537
• Molecular Formula: C41H42N4O5
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.32
• IUPAC Name: methyl N-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-pyridin-4-ylphenoxy)methyl]morpholin-2-yl]ethyl]phenyl]carbamate
• SMILES: COC(=O)N(C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)c1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(-c3ccncc3)cc2)O1
• InChI: InChI=1S/C41H42N4O5/c1-48-41(47)45(40(46)38(42)25-29-11-13-31(14-12-29)30-7-3-2-4-8-30)39-10-6-5-9-34(39)17-20-36-26-44-27-37(50-36)28-49-35-18-15-32(16-19-35)33-21-23-43-24-22-33/h2-16,18-19,21-24,36-38,44H,17,20,25-28,42H2,1H3/t36-,37+,38+/m1/s1
• InChIKey: VGKVIHFJVXQPDM-XWTVRQILSA-N
• XLogP: 6.45
• TPSA: 116.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	6.45
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-(4-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-pyridin-4-ylphenoxy)methyl]morpholin-2-yl]ethyl]phenyl]carbamate?

The IUPAC name of methyl N-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-pyridin-4-ylphenoxy)methyl]morpholin-2-yl]ethyl]phenyl]carbamate (CID 118356537) is methyl N-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-pyridin-4-ylphenoxy)methyl]morpholin-2-yl]ethyl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-pyridin-4-ylphenoxy)methyl]morpholin-2-yl]ethyl]phenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)c1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(-c3ccncc3)cc2)O1.

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

The InChIKey is VGKVIHFJVXQPDM-XWTVRQILSA-N. The full InChI is InChI=1S/C41H42N4O5/c1-48-41(47)45(40(46)38(42)25-29-11-13-31(14-12-29)30-7-3-2-4-8-30)39-10-6-5-9-34(39)17-20-36-26-44-27-37(50-36)28-49-35-18-15-32(16-19-35)33-21-23-43-24-22-33/h2-16,18-19,21-24,36-38,44H,17,20,25-28,42H2,1H3/t36-,37+,38+/m1/s1.

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

methyl N-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-pyridin-4-ylphenoxy)methyl]morpholin-2-yl]ethyl]phenyl]carbamate has a molecular weight of 670.81 g/mol, XLogP of 6.45, 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-(4-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-pyridin-4-ylphenoxy)methyl]morpholin-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 118356537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).