methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

C34H45N3O12S — CID 163428458

About methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 163428458) has the molecular formula C34H45N3O12S and a molecular weight of 719.81 g/mol. Its IUPAC name is methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 163428458
• Molecular Formula: C34H45N3O12S
• Molecular Weight: 719.81 g/mol
• Exact Mass: 719.27
• IUPAC Name: methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
• SMILES: COC(=O)C1O[C@H](Oc2ccc(COC(=O)N(CCN(C)C)CSCCc3ccccc3)cc2N)C(OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C34H45N3O12S/c1-21(38)45-28-29(46-22(2)39)31(47-23(3)40)33(49-30(28)32(41)43-6)48-27-13-12-25(18-26(27)35)19-44-34(42)37(16-15-36(4)5)20-50-17-14-24-10-8-7-9-11-24/h7-13,18,28-31,33H,14-17,19-20,35H2,1-6H3/t28?,29-,30?,31?,33-/m0/s1
• InChIKey: AOMVAYVMEZQADT-VSCVHJNGSA-N
• XLogP: 2.77
• TPSA: 182.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.81
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (CID 163428458) is methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)C1O[C@H](Oc2ccc(COC(=O)N(CCN(C)C)CSCCc3ccccc3)cc2N)C(OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O.

What is the InChIKey of methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The InChIKey is AOMVAYVMEZQADT-VSCVHJNGSA-N. The full InChI is InChI=1S/C34H45N3O12S/c1-21(38)45-28-29(46-22(2)39)31(47-23(3)40)33(49-30(28)32(41)43-6)48-27-13-12-25(18-26(27)35)19-44-34(42)37(16-15-36(4)5)20-50-17-14-24-10-8-7-9-11-24/h7-13,18,28-31,33H,14-17,19-20,35H2,1-6H3/t28?,29-,30?,31?,33-/m0/s1.

What are the key properties of methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 719.81 g/mol, XLogP of 2.77, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 163428458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).