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

C31H33N3O4 — CID 130274498

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

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-ethynylmorpholin-2-yl]ethyl]phenyl]carbamate (PubChem CID 130274498) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-ethynylmorpholin-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-ethynylmorpholin-2-yl]ethyl]phenyl]carbamate
• PubChem CID: 130274498
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-ethynylmorpholin-2-yl]ethyl]phenyl]carbamate
• SMILES: C#C[C@@H]1CNC[C@@H](CCc2ccccc2N(C(=O)OC)C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)O1
• InChI: InChI=1S/C31H33N3O4/c1-3-25-20-33-21-26(38-25)19-18-22-12-10-11-17-27(22)34(31(36)37-2)30(35)29(32)28(23-13-6-4-7-14-23)24-15-8-5-9-16-24/h1,4-17,25-26,28-29,33H,18-21,32H2,2H3/t25-,26-,29+/m1/s1
• InChIKey: BDAWAQMCEQTIRA-GEBXHLAXSA-N
• XLogP: 3.87
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-ethynylmorpholin-2-yl]ethyl]phenyl]carbamate (CID 130274498) is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-ethynylmorpholin-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-ethynylmorpholin-2-yl]ethyl]phenyl]carbamate?

The canonical SMILES for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-ethynylmorpholin-2-yl]ethyl]phenyl]carbamate is C#C[C@@H]1CNC[C@@H](CCc2ccccc2N(C(=O)OC)C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)O1.

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

The InChIKey is BDAWAQMCEQTIRA-GEBXHLAXSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-3-25-20-33-21-26(38-25)19-18-22-12-10-11-17-27(22)34(31(36)37-2)30(35)29(32)28(23-13-6-4-7-14-23)24-15-8-5-9-16-24/h1,4-17,25-26,28-29,33H,18-21,32H2,2H3/t25-,26-,29+/m1/s1.

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

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,6R)-6-ethynylmorpholin-2-yl]ethyl]phenyl]carbamate has a molecular weight of 511.62 g/mol, XLogP of 3.87, 8 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-ethynylmorpholin-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 130274498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).