(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide

C39H44F4I2N4O6S — CID 160724315

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide (PubChem CID 160724315) has the molecular formula C39H44F4I2N4O6S and a molecular weight of 1026.67 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide
• PubChem CID: 160724315
• Molecular Formula: C39H44F4I2N4O6S
• Molecular Weight: 1026.67 g/mol
• Exact Mass: 1026.10
• IUPAC Name: (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(I)cc21.N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(I)cc21
• InChI: InChI=1S/C20H23F2IN2O4S.C19H21F2IN2O2/c1-30(27,28)25-18(8-12-6-13(21)9-14(22)7-12)19(26)11-24-17-4-5-29-20-3-2-15(23)10-16(17)20;20-12-5-11(6-13(21)8-12)7-16(23)18(25)10-24-17-3-4-26-19-2-1-14(22)9-15(17)19/h2-3,6-7,9-10,17-19,24-26H,4-5,8,11H2,1H3;1-2,5-6,8-9,16-18,24-25H,3-4,7,10,23H2/t17-,18-,19+;16-,17-,18+/m00/s1
• InChIKey: RTMVPNNEYGSSIQ-HUINWSAUSA-N
• XLogP: 5.42
• TPSA: 155.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide?

The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide (CID 160724315) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide.

What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide?

The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide is CS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(I)cc21.N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(I)cc21.

What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide?

The InChIKey is RTMVPNNEYGSSIQ-HUINWSAUSA-N. The full InChI is InChI=1S/C20H23F2IN2O4S.C19H21F2IN2O2/c1-30(27,28)25-18(8-12-6-13(21)9-14(22)7-12)19(26)11-24-17-4-5-29-20-3-2-15(23)10-16(17)20;20-12-5-11(6-13(21)8-12)7-16(23)18(25)10-24-17-3-4-26-19-2-1-14(22)9-15(17)19/h2-3,6-7,9-10,17-19,24-26H,4-5,8,11H2,1H3;1-2,5-6,8-9,16-18,24-25H,3-4,7,10,23H2/t17-,18-,19+;16-,17-,18+/m00/s1.

What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide?

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide has a molecular weight of 1026.67 g/mol, XLogP of 5.42, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol;N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-iodo-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]methanesulfonamide is sourced from PubChem (CID 160724315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).