5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide

C37H48N4O4S — CID 66823561

About 5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide

5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide (PubChem CID 66823561) has the molecular formula C37H48N4O4S and a molecular weight of 644.88 g/mol. Its IUPAC name is 5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide.

Molecular Properties

• Compound Name: 5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide
• PubChem CID: 66823561
• Molecular Formula: C37H48N4O4S
• Molecular Weight: 644.88 g/mol
• Exact Mass: 644.34
• IUPAC Name: 5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide
• SMILES: CC(=CC(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)N1CCC(O)CC1)CC(C)(C)N
• InChI: InChI=1S/C37H48N4O4S/c1-26(25-37(2,3)38)22-34(43)39(4)32(23-27-13-15-29(16-14-27)28-10-7-6-8-11-28)35(44)40(5)33(24-31-12-9-21-46-31)36(45)41-19-17-30(42)18-20-41/h6-16,21-22,30,32-33,42H,17-20,23-25,38H2,1-5H3/t32-,33-/m1/s1
• InChIKey: QUEJGZUHNORKEW-CZNDPXEESA-N
• XLogP: 4.91
• TPSA: 107.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.88
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide?

The IUPAC name of 5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide (CID 66823561) is 5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide.

What is the SMILES notation for 5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide?

The canonical SMILES for 5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide is CC(=CC(=O)N(C)[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@H](Cc1cccs1)C(=O)N1CCC(O)CC1)CC(C)(C)N.

What is the InChIKey of 5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide?

The InChIKey is QUEJGZUHNORKEW-CZNDPXEESA-N. The full InChI is InChI=1S/C37H48N4O4S/c1-26(25-37(2,3)38)22-34(43)39(4)32(23-27-13-15-29(16-14-27)28-10-7-6-8-11-28)35(44)40(5)33(24-31-12-9-21-46-31)36(45)41-19-17-30(42)18-20-41/h6-16,21-22,30,32-33,42H,17-20,23-25,38H2,1-5H3/t32-,33-/m1/s1.

What are the key properties of 5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide?

5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide has a molecular weight of 644.88 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[(2R)-1-[[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,3,5-trimethylhex-2-enamide is sourced from PubChem (CID 66823561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).