[(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate

C32H38F2N4O10S2 — CID 134558091

IUPAC[(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate
SMILESCOC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CCc1ccccc1)C(=O)C(C)(O)COS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C32H38F2N4O10S2/c1-19-35-15-26(49-19)31(42)38-25(17-47-4)30(41)37-24(16-46-3)29(40)36-23(12-10-20-8-6-5-7-9-20)28(39)32(2,43)18-48-50(44,45)27-13-11-21(33)14-22(27)34/h5-9,11,13-15,23-25,43H,10,12,16-18H2,1-4H3,(H,36,40)(H,37,41)(H,38,42)/t23-,24-,25-,32?/m0/s1
InChIKeyRCZXGDRWSKLQMQ-VDVGRYGQSA-N
MW740.80 g/mol
LogP1.45
Rot. Bonds19

About [(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate

[(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate (PubChem CID 134558091) has the molecular formula C32H38F2N4O10S2 and a molecular weight of 740.80 g/mol. Its IUPAC name is [(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name[(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate
PubChem CID134558091
Molecular FormulaC32H38F2N4O10S2
Molecular Weight740.80 g/mol
Exact Mass740.20
IUPAC Name[(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate
SMILESCOC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CCc1ccccc1)C(=O)C(C)(O)COS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C32H38F2N4O10S2/c1-19-35-15-26(49-19)31(42)38-25(17-47-4)30(41)37-24(16-46-3)29(40)36-23(12-10-20-8-6-5-7-9-20)28(39)32(2,43)18-48-50(44,45)27-13-11-21(33)14-22(27)34/h5-9,11,13-15,23-25,43H,10,12,16-18H2,1-4H3,(H,36,40)(H,37,41)(H,38,42)/t23-,24-,25-,32?/m0/s1
InChIKeyRCZXGDRWSKLQMQ-VDVGRYGQSA-N
XLogP1.45
TPSA199.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.80
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate?
The IUPAC name of [(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate (CID 134558091) is [(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate.
What is the SMILES notation for [(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate?
The canonical SMILES for [(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate is COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CCc1ccccc1)C(=O)C(C)(O)COS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of [(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate?
The InChIKey is RCZXGDRWSKLQMQ-VDVGRYGQSA-N. The full InChI is InChI=1S/C32H38F2N4O10S2/c1-19-35-15-26(49-19)31(42)38-25(17-47-4)30(41)37-24(16-46-3)29(40)36-23(12-10-20-8-6-5-7-9-20)28(39)32(2,43)18-48-50(44,45)27-13-11-21(33)14-22(27)34/h5-9,11,13-15,23-25,43H,10,12,16-18H2,1-4H3,(H,36,40)(H,37,41)(H,38,42)/t23-,24-,25-,32?/m0/s1.
What are the key properties of [(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate?
[(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate has a molecular weight of 740.80 g/mol, XLogP of 1.45, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-hydroxy-4-[[(2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoyl]amino]propanoyl]amino]-2-methyl-3-oxo-6-phenylhexyl] 2,4-difluorobenzenesulfonate is sourced from PubChem (CID 134558091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).