(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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid

C39H61N5O10 — CID 67174315

About (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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid

(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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 67174315) has the molecular formula C39H61N5O10 and a molecular weight of 759.94 g/mol. Its IUPAC name is (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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid
• PubChem CID: 67174315
• Molecular Formula: C39H61N5O10
• Molecular Weight: 759.94 g/mol
• Exact Mass: 759.44
• IUPAC Name: (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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid
• SMILES: COCCCOc1cc(C[C@@H](C[C@H]2[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(C(C)OC(=O)c3cn(C)cn3)N2C(=O)O)C(C)C)ccc1OC
• InChI: InChI=1S/C39H61N5O10/c1-23(2)27(16-26-12-13-31(51-10)33(17-26)52-15-11-14-50-9)18-30-32(19-28(24(3)4)34(45)41-21-39(6,7)37(40)47)54-35(44(30)38(48)49)25(5)53-36(46)29-20-43(8)22-42-29/h12-13,17,20,22-25,27-28,30,32,35H,11,14-16,18-19,21H2,1-10H3,(H2,40,47)(H,41,45)(H,48,49)/t25?,27-,28-,30-,32-,35?/m0/s1
• InChIKey: ONVSFKPILBNWHC-CNKPSGFYSA-N
• XLogP: 4.66
• TPSA: 193.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.94
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid?

The IUPAC name of (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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid (CID 67174315) is (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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid.

What is the SMILES notation for (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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid?

The canonical SMILES for (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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid is COCCCOc1cc(C[C@@H](C[C@H]2[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(C(C)OC(=O)c3cn(C)cn3)N2C(=O)O)C(C)C)ccc1OC.

What is the InChIKey of (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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid?

The InChIKey is ONVSFKPILBNWHC-CNKPSGFYSA-N. The full InChI is InChI=1S/C39H61N5O10/c1-23(2)27(16-26-12-13-31(51-10)33(17-26)52-15-11-14-50-9)18-30-32(19-28(24(3)4)34(45)41-21-39(6,7)37(40)47)54-35(44(30)38(48)49)25(5)53-36(46)29-20-43(8)22-42-29/h12-13,17,20,22-25,27-28,30,32,35H,11,14-16,18-19,21H2,1-10H3,(H2,40,47)(H,41,45)(H,48,49)/t25?,27-,28-,30-,32-,35?/m0/s1.

What are the key properties of (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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid?

(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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 759.94 g/mol, XLogP of 4.66, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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]-2-[1-(1-methylimidazole-4-carbonyl)oxyethyl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 67174315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).