(2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol

C26H35F2IN2O — CID 58591522

About (2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol

(2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (PubChem CID 58591522) has the molecular formula C26H35F2IN2O and a molecular weight of 556.48 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.

Molecular Properties

• Compound Name: (2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
• PubChem CID: 58591522
• Molecular Formula: C26H35F2IN2O
• Molecular Weight: 556.48 g/mol
• Exact Mass: 556.18
• IUPAC Name: (2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
• SMILES: CC(C)(C)c1cc(I)cc(C2(NC[C@@H](O)[C@@H](N)Cc3cc(F)cc(F)c3)CCCCC2)c1
• InChI: InChI=1S/C26H35F2IN2O/c1-25(2,3)18-12-19(14-22(29)13-18)26(7-5-4-6-8-26)31-16-24(32)23(30)11-17-9-20(27)15-21(28)10-17/h9-10,12-15,23-24,31-32H,4-8,11,16,30H2,1-3H3/t23-,24+/m0/s1
• InChIKey: TUATVZAIXXNLSI-BJKOFHAPSA-N
• XLogP: 5.55
• TPSA: 58.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.48
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?

The IUPAC name of (2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (CID 58591522) is (2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.

What is the SMILES notation for (2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?

The canonical SMILES for (2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is CC(C)(C)c1cc(I)cc(C2(NC[C@@H](O)[C@@H](N)Cc3cc(F)cc(F)c3)CCCCC2)c1.

What is the InChIKey of (2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?

The InChIKey is TUATVZAIXXNLSI-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H35F2IN2O/c1-25(2,3)18-12-19(14-22(29)13-18)26(7-5-4-6-8-26)31-16-24(32)23(30)11-17-9-20(27)15-21(28)10-17/h9-10,12-15,23-24,31-32H,4-8,11,16,30H2,1-3H3/t23-,24+/m0/s1.

What are the key properties of (2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?

(2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol has a molecular weight of 556.48 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-amino-1-[[1-(3-tert-butyl-5-iodophenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is sourced from PubChem (CID 58591522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).