(2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide

C36H48F3N3O7S — CID 162600337

About (2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide

(2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide (PubChem CID 162600337) has the molecular formula C36H48F3N3O7S and a molecular weight of 723.86 g/mol. Its IUPAC name is (2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide
• PubChem CID: 162600337
• Molecular Formula: C36H48F3N3O7S
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.32
• IUPAC Name: (2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide
• SMILES: COC(O)N[C@H](C(=O)N[C@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H48F3N3O7S/c1-25(2)21-22-42(50(47,48)30-19-17-26(23-43)18-20-30)29(24-44)15-10-16-31(36(37,38)39)40-34(45)33(41-35(46)49-3)32(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,17-20,25,29,31-33,35,41,43-44,46H,10,15-16,21-24H2,1-3H3,(H,40,45)/t29-,31+,33-,35?/m0/s1
• InChIKey: DRLMHVMGNYYVIB-UYJTWGGFSA-N
• XLogP: 4.51
• TPSA: 148.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide?

The IUPAC name of (2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide (CID 162600337) is (2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide is COC(O)N[C@H](C(=O)N[C@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide?

The InChIKey is DRLMHVMGNYYVIB-UYJTWGGFSA-N. The full InChI is InChI=1S/C36H48F3N3O7S/c1-25(2)21-22-42(50(47,48)30-19-17-26(23-43)18-20-30)29(24-44)15-10-16-31(36(37,38)39)40-34(45)33(41-35(46)49-3)32(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,17-20,25,29,31-33,35,41,43-44,46H,10,15-16,21-24H2,1-3H3,(H,40,45)/t29-,31+,33-,35?/m0/s1.

What are the key properties of (2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide?

(2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide has a molecular weight of 723.86 g/mol, XLogP of 4.51, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide is sourced from PubChem (CID 162600337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).