(2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide

C33H48N4O3 — CID 66575075

About (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide

(2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide (PubChem CID 66575075) has the molecular formula C33H48N4O3 and a molecular weight of 548.77 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide
• PubChem CID: 66575075
• Molecular Formula: C33H48N4O3
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.37
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide
• SMILES: CCCN1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(C)C)c1)C2=O
• InChI: InChI=1S/C33H48N4O3/c1-5-17-36-18-10-15-33(36)16-19-37(32(33)40)25(4)31(39)35-29(21-26-11-7-6-8-12-26)30(38)23-34-22-27-13-9-14-28(20-27)24(2)3/h6-9,11-14,20,24-25,29-30,34,38H,5,10,15-19,21-23H2,1-4H3,(H,35,39)/t25-,29-,30+,33-/m0/s1
• InChIKey: MOXAMLWWFJKUEH-XGZLTPBASA-N
• XLogP: 3.85
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide (CID 66575075) is (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide is CCCN1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(C)C)c1)C2=O.

What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide?

The InChIKey is MOXAMLWWFJKUEH-XGZLTPBASA-N. The full InChI is InChI=1S/C33H48N4O3/c1-5-17-36-18-10-15-33(36)16-19-37(32(33)40)25(4)31(39)35-29(21-26-11-7-6-8-12-26)30(38)23-34-22-27-13-9-14-28(20-27)24(2)3/h6-9,11-14,20,24-25,29-30,34,38H,5,10,15-19,21-23H2,1-4H3,(H,35,39)/t25-,29-,30+,33-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide?

(2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide has a molecular weight of 548.77 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diazaspiro[4.4]nonan-7-yl]propanamide is sourced from PubChem (CID 66575075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).