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

C37H38ClN3O4 — CID 130276273

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

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[(E)-2-(4-chlorophenyl)ethenyl]morpholin-2-yl]ethyl]phenyl]carbamate (PubChem CID 130276273) has the molecular formula C37H38ClN3O4 and a molecular weight of 624.18 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[(E)-2-(4-chlorophenyl)ethenyl]morpholin-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[(E)-2-(4-chlorophenyl)ethenyl]morpholin-2-yl]ethyl]phenyl]carbamate
• PubChem CID: 130276273
• Molecular Formula: C37H38ClN3O4
• Molecular Weight: 624.18 g/mol
• Exact Mass: 623.26
• IUPAC Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[(E)-2-(4-chlorophenyl)ethenyl]morpholin-2-yl]ethyl]phenyl]carbamate
• SMILES: COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1ccccc1CC[C@@H]1CNC[C@@H](/C=C/c2ccc(Cl)cc2)O1
• InChI: InChI=1S/C37H38ClN3O4/c1-44-37(43)41(36(42)35(39)34(28-11-4-2-5-12-28)29-13-6-3-7-14-29)33-15-9-8-10-27(33)19-23-32-25-40-24-31(45-32)22-18-26-16-20-30(38)21-17-26/h2-18,20-22,31-32,34-35,40H,19,23-25,39H2,1H3/b22-18+/t31-,32-,35+/m1/s1
• InChIKey: LFDGRHNGDIWMET-SYEDXHODSA-N
• XLogP: 6.60
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.18
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[(E)-2-(4-chlorophenyl)ethenyl]morpholin-2-yl]ethyl]phenyl]carbamate (CID 130276273) is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[(E)-2-(4-chlorophenyl)ethenyl]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-[(E)-2-(4-chlorophenyl)ethenyl]morpholin-2-yl]ethyl]phenyl]carbamate?

The canonical SMILES for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[(E)-2-(4-chlorophenyl)ethenyl]morpholin-2-yl]ethyl]phenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1ccccc1CC[C@@H]1CNC[C@@H](/C=C/c2ccc(Cl)cc2)O1.

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

The InChIKey is LFDGRHNGDIWMET-SYEDXHODSA-N. The full InChI is InChI=1S/C37H38ClN3O4/c1-44-37(43)41(36(42)35(39)34(28-11-4-2-5-12-28)29-13-6-3-7-14-29)33-15-9-8-10-27(33)19-23-32-25-40-24-31(45-32)22-18-26-16-20-30(38)21-17-26/h2-18,20-22,31-32,34-35,40H,19,23-25,39H2,1H3/b22-18+/t31-,32-,35+/m1/s1.

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

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-[(E)-2-(4-chlorophenyl)ethenyl]morpholin-2-yl]ethyl]phenyl]carbamate has a molecular weight of 624.18 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(E)-2-(4-chlorophenyl)ethenyl]morpholin-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 130276273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).