N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide

C27H36IN3O3 — CID 68610611

About N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide

N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide (PubChem CID 68610611) has the molecular formula C27H36IN3O3 and a molecular weight of 577.51 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide
• PubChem CID: 68610611
• Molecular Formula: C27H36IN3O3
• Molecular Weight: 577.51 g/mol
• Exact Mass: 577.18
• IUPAC Name: N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide
• SMILES: O=C(CCCC(=O)N1CCCCC1)N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(I)c1
• InChI: InChI=1S/C27H36IN3O3/c28-23-12-7-11-22(17-23)19-29-20-25(32)24(18-21-9-3-1-4-10-21)30-26(33)13-8-14-27(34)31-15-5-2-6-16-31/h1,3-4,7,9-12,17,24-25,29,32H,2,5-6,8,13-16,18-20H2,(H,30,33)/t24-,25-/m0/s1
• InChIKey: LHIBWYNYKYRRBX-DQEYMECFSA-N
• XLogP: 3.65
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide?

The IUPAC name of N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide (CID 68610611) is N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide.

What is the SMILES notation for N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide?

The canonical SMILES for N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide is O=C(CCCC(=O)N1CCCCC1)N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(I)c1.

What is the InChIKey of N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide?

The InChIKey is LHIBWYNYKYRRBX-DQEYMECFSA-N. The full InChI is InChI=1S/C27H36IN3O3/c28-23-12-7-11-22(17-23)19-29-20-25(32)24(18-21-9-3-1-4-10-21)30-26(33)13-8-14-27(34)31-15-5-2-6-16-31/h1,3-4,7,9-12,17,24-25,29,32H,2,5-6,8,13-16,18-20H2,(H,30,33)/t24-,25-/m0/s1.

What are the key properties of N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide?

N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide has a molecular weight of 577.51 g/mol, XLogP of 3.65, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]-5-oxo-5-piperidin-1-ylpentanamide is sourced from PubChem (CID 68610611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).