[(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate

C32H40N4O10S2 — CID 72737660

About [(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate

[(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate (PubChem CID 72737660) has the molecular formula C32H40N4O10S2 and a molecular weight of 704.82 g/mol. Its IUPAC name is [(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate
• PubChem CID: 72737660
• Molecular Formula: C32H40N4O10S2
• Molecular Weight: 704.82 g/mol
• Exact Mass: 704.22
• IUPAC Name: [(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate
• SMILES: COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@](C)(O)COS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H40N4O10S2/c1-20-11-13-23(14-12-20)48(42,43)46-19-32(3,41)28(37)24(15-22-9-7-6-8-10-22)34-29(38)25(17-44-4)35-30(39)26(18-45-5)36-31(40)27-16-33-21(2)47-27/h6-14,16,24-26,41H,15,17-19H2,1-5H3,(H,34,38)(H,35,39)(H,36,40)/t24-,25-,26-,32+/m0/s1
• InChIKey: MXNMNNCHXAXGGE-PXSDZQOHSA-N
• XLogP: 1.09
• TPSA: 199.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.82
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate?

The IUPAC name of [(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate (CID 72737660) is [(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate is COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@](C)(O)COS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate?

The InChIKey is MXNMNNCHXAXGGE-PXSDZQOHSA-N. The full InChI is InChI=1S/C32H40N4O10S2/c1-20-11-13-23(14-12-20)48(42,43)46-19-32(3,41)28(37)24(15-22-9-7-6-8-10-22)34-29(38)25(17-44-4)35-30(39)26(18-45-5)36-31(40)27-16-33-21(2)47-27/h6-14,16,24-26,41H,15,17-19H2,1-5H3,(H,34,38)(H,35,39)(H,36,40)/t24-,25-,26-,32+/m0/s1.

What are the key properties of [(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate?

[(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate has a molecular weight of 704.82 g/mol, XLogP of 1.09, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,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-5-phenylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 72737660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).