[(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate

C39H65N3O12 — CID 67173838

About [(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate

[(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 67173838) has the molecular formula C39H65N3O12 and a molecular weight of 767.96 g/mol. Its IUPAC name is [(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 67173838
• Molecular Formula: C39H65N3O12
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.46
• IUPAC Name: [(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CCOCO[C@@H](C)C(=O)OCOC(=O)N1CO[C@@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)[C@@H]1C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
• InChI: InChI=1S/C39H65N3O12/c1-11-49-23-52-27(6)36(44)53-24-54-38(46)42-22-51-33(20-30(26(4)5)35(43)41-21-39(7,8)37(40)45)31(42)19-29(25(2)3)17-28-13-14-32(48-10)34(18-28)50-16-12-15-47-9/h13-14,18,25-27,29-31,33H,11-12,15-17,19-24H2,1-10H3,(H2,40,45)(H,41,43)/t27-,29-,30-,31-,33-/m0/s1
• InChIKey: YAZHBRSEXDWIFN-PHDILBGCSA-N
• XLogP: 4.67
• TPSA: 183.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate (CID 67173838) is [(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate is CCOCO[C@@H](C)C(=O)OCOC(=O)N1CO[C@@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)[C@@H]1C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.

What is the InChIKey of [(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is YAZHBRSEXDWIFN-PHDILBGCSA-N. The full InChI is InChI=1S/C39H65N3O12/c1-11-49-23-52-27(6)36(44)53-24-54-38(46)42-22-51-33(20-30(26(4)5)35(43)41-21-39(7,8)37(40)45)31(42)19-29(25(2)3)17-28-13-14-32(48-10)34(18-28)50-16-12-15-47-9/h13-14,18,25-27,29-31,33H,11-12,15-17,19-24H2,1-10H3,(H2,40,45)(H,41,43)/t27-,29-,30-,31-,33-/m0/s1.

What are the key properties of [(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate?

[(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 767.96 g/mol, XLogP of 4.67, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(ethoxymethoxy)propanoyl]oxymethyl (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67173838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).