N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide

C31H29F2IN2O3S — CID 68663163

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide (PubChem CID 68663163) has the molecular formula C31H29F2IN2O3S and a molecular weight of 674.55 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide
• PubChem CID: 68663163
• Molecular Formula: C31H29F2IN2O3S
• Molecular Weight: 674.55 g/mol
• Exact Mass: 674.09
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide
• SMILES: CC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1)c1ccc(C(=O)c2cccs2)cc1
• InChI: InChI=1S/C31H29F2IN2O3S/c1-19(22-7-9-23(10-8-22)30(38)29-6-3-11-40-29)31(39)36-27(15-21-12-24(32)16-25(33)13-21)28(37)18-35-17-20-4-2-5-26(34)14-20/h2-14,16,19,27-28,35,37H,15,17-18H2,1H3,(H,36,39)/t19?,27-,28+/m0/s1
• InChIKey: TULPINFODPYGJL-SWYSLXKVSA-N
• XLogP: 5.84
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.55
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
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]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide (CID 68663163) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide is CC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1)c1ccc(C(=O)c2cccs2)cc1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide?

The InChIKey is TULPINFODPYGJL-SWYSLXKVSA-N. The full InChI is InChI=1S/C31H29F2IN2O3S/c1-19(22-7-9-23(10-8-22)30(38)29-6-3-11-40-29)31(39)36-27(15-21-12-24(32)16-25(33)13-21)28(37)18-35-17-20-4-2-5-26(34)14-20/h2-14,16,19,27-28,35,37H,15,17-18H2,1H3,(H,36,39)/t19?,27-,28+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide has a molecular weight of 674.55 g/mol, XLogP of 5.84, 12 rotatable bonds, 3 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]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide is sourced from PubChem (CID 68663163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).