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

C36H40N4O5 — CID 130274566

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

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6S)-6-[(2-methyl-3-pyridinyl)oxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate (PubChem CID 130274566) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6S)-6-[(2-methyl-3-pyridinyl)oxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6S)-6-[(2-methyl-3-pyridinyl)oxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
• PubChem CID: 130274566
• Molecular Formula: C36H40N4O5
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.30
• IUPAC Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6S)-6-[(2-methyl-3-pyridinyl)oxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
• SMILES: COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1ccccc1CC[C@@H]1CNC[C@@H](COc2cccnc2C)O1
• InChI: InChI=1S/C36H40N4O5/c1-25-32(18-11-21-39-25)44-24-30-23-38-22-29(45-30)20-19-26-12-9-10-17-31(26)40(36(42)43-2)35(41)34(37)33(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-18,21,29-30,33-34,38H,19-20,22-24,37H2,1-2H3/t29-,30+,34+/m1/s1
• InChIKey: XEKBCJINMJPCGX-CRBXJKDESA-N
• XLogP: 5.02
• TPSA: 116.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	5.02
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,6S)-6-[(2-methyl-3-pyridinyl)oxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?

The IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6S)-6-[(2-methyl-3-pyridinyl)oxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate (CID 130274566) is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6S)-6-[(2-methyl-3-pyridinyl)oxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6S)-6-[(2-methyl-3-pyridinyl)oxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1ccccc1CC[C@@H]1CNC[C@@H](COc2cccnc2C)O1.

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

The InChIKey is XEKBCJINMJPCGX-CRBXJKDESA-N. The full InChI is InChI=1S/C36H40N4O5/c1-25-32(18-11-21-39-25)44-24-30-23-38-22-29(45-30)20-19-26-12-9-10-17-31(26)40(36(42)43-2)35(41)34(37)33(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-18,21,29-30,33-34,38H,19-20,22-24,37H2,1-2H3/t29-,30+,34+/m1/s1.

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

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6S)-6-[(2-methyl-3-pyridinyl)oxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate has a molecular weight of 608.74 g/mol, XLogP of 5.02, 11 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,6S)-6-[(2-methyl-3-pyridinyl)oxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 130274566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).