N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide

C30H36F2IN3O3 — CID 68609331

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide (PubChem CID 68609331) has the molecular formula C30H36F2IN3O3 and a molecular weight of 651.54 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide
• PubChem CID: 68609331
• Molecular Formula: C30H36F2IN3O3
• Molecular Weight: 651.54 g/mol
• Exact Mass: 651.18
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide
• SMILES: CCC(CCO)NCc1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(I)c2)c1
• InChI: InChI=1S/C30H36F2IN3O3/c1-2-27(9-10-37)35-18-20-5-3-7-23(11-20)30(39)36-28(15-22-12-24(31)16-25(32)13-22)29(38)19-34-17-21-6-4-8-26(33)14-21/h3-8,11-14,16,27-29,34-35,37-38H,2,9-10,15,17-19H2,1H3,(H,36,39)/t27?,28-,29+/m0/s1
• InChIKey: YHQVAXZQVONMKZ-CVWZLOPKSA-N
• XLogP: 4.31
• TPSA: 93.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide (CID 68609331) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide is CCC(CCO)NCc1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(I)c2)c1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide?

The InChIKey is YHQVAXZQVONMKZ-CVWZLOPKSA-N. The full InChI is InChI=1S/C30H36F2IN3O3/c1-2-27(9-10-37)35-18-20-5-3-7-23(11-20)30(39)36-28(15-22-12-24(31)16-25(32)13-22)29(38)19-34-17-21-6-4-8-26(33)14-21/h3-8,11-14,16,27-29,34-35,37-38H,2,9-10,15,17-19H2,1H3,(H,36,39)/t27?,28-,29+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide has a molecular weight of 651.54 g/mol, XLogP of 4.31, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide is sourced from PubChem (CID 68609331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).