[1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate

C29H35F3IN3O5 — CID 142662214

About [1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate

[1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 142662214) has the molecular formula C29H35F3IN3O5 and a molecular weight of 689.51 g/mol. Its IUPAC name is [1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 142662214
• Molecular Formula: C29H35F3IN3O5
• Molecular Weight: 689.51 g/mol
• Exact Mass: 689.16
• IUPAC Name: [1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(I)c1)C(CCC(=O)N1CCCCC1)OC(=O)C(F)(F)F
• InChI: InChI=1S/C29H35F3IN3O5/c30-29(31,32)28(40)41-25(12-13-26(38)36-14-5-2-6-15-36)27(39)35-23(17-20-8-3-1-4-9-20)24(37)19-34-18-21-10-7-11-22(33)16-21/h1,3-4,7-11,16,23-25,34,37H,2,5-6,12-15,17-19H2,(H,35,39)/t23-,24+,25?/m0/s1
• InChIKey: OGNDSTUJCLJMNX-ZXABPTRBSA-N
• XLogP: 3.74
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.51
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate (CID 142662214) is [1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(I)c1)C(CCC(=O)N1CCCCC1)OC(=O)C(F)(F)F.

What is the InChIKey of [1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is OGNDSTUJCLJMNX-ZXABPTRBSA-N. The full InChI is InChI=1S/C29H35F3IN3O5/c30-29(31,32)28(40)41-25(12-13-26(38)36-14-5-2-6-15-36)27(39)35-23(17-20-8-3-1-4-9-20)24(37)19-34-18-21-10-7-11-22(33)16-21/h1,3-4,7-11,16,23-25,34,37H,2,5-6,12-15,17-19H2,(H,35,39)/t23-,24+,25?/m0/s1.

What are the key properties of [1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate?

[1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 689.51 g/mol, XLogP of 3.74, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S,3R)-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142662214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).