methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate

C30H40N2O8S — CID 122546587

About methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate

methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate (PubChem CID 122546587) has the molecular formula C30H40N2O8S and a molecular weight of 588.72 g/mol. Its IUPAC name is methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate
• PubChem CID: 122546587
• Molecular Formula: C30H40N2O8S
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.25
• IUPAC Name: methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate
• SMILES: CCSCCCO[C@]1(C(=O)OC)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)CCNC(=O)c2ccc(-c3ccccc3)cc2)O1
• InChI: InChI=1S/C30H40N2O8S/c1-4-41-18-8-17-39-30(29(37)38-3)19-25(35)26(32-20(2)33)27(40-30)24(34)15-16-31-28(36)23-13-11-22(12-14-23)21-9-6-5-7-10-21/h5-7,9-14,24-27,34-35H,4,8,15-19H2,1-3H3,(H,31,36)(H,32,33)/t24-,25+,26-,27?,30-/m1/s1
• InChIKey: OWADVQZPKVGWLR-IPFBNJICSA-N
• XLogP: 2.52
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate (CID 122546587) is methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate is CCSCCCO[C@]1(C(=O)OC)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)CCNC(=O)c2ccc(-c3ccccc3)cc2)O1.

What is the InChIKey of methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate?

The InChIKey is OWADVQZPKVGWLR-IPFBNJICSA-N. The full InChI is InChI=1S/C30H40N2O8S/c1-4-41-18-8-17-39-30(29(37)38-3)19-25(35)26(32-20(2)33)27(40-30)24(34)15-16-31-28(36)23-13-11-22(12-14-23)21-9-6-5-7-10-21/h5-7,9-14,24-27,34-35H,4,8,15-19H2,1-3H3,(H,31,36)(H,32,33)/t24-,25+,26-,27?,30-/m1/s1.

What are the key properties of methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate?

methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate has a molecular weight of 588.72 g/mol, XLogP of 2.52, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R)-5-acetamido-2-(3-ethylsulfanylpropoxy)-4-hydroxy-6-[(1R)-1-hydroxy-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate is sourced from PubChem (CID 122546587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).