(4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid

C38H59N5O10 — CID 67173703

About (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid

(4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 67173703) has the molecular formula C38H59N5O10 and a molecular weight of 745.91 g/mol. Its IUPAC name is (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-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-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid
• PubChem CID: 67173703
• Molecular Formula: C38H59N5O10
• Molecular Weight: 745.91 g/mol
• Exact Mass: 745.43
• IUPAC Name: (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-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(COC(=O)c3nccn3C)N2C(=O)O)C(C)C)ccc1OC
• InChI: InChI=1S/C38H59N5O10/c1-23(2)26(17-25-11-12-29(50-9)31(18-25)51-16-10-15-49-8)19-28-30(20-27(24(3)4)34(44)41-22-38(5,6)36(39)46)53-32(43(28)37(47)48)21-52-35(45)33-40-13-14-42(33)7/h11-14,18,23-24,26-28,30,32H,10,15-17,19-22H2,1-9H3,(H2,39,46)(H,41,44)(H,47,48)/t26-,27+,28+,30+,32?/m1/s1
• InChIKey: KUTYXGRDPRYQPH-AOMKMBRKSA-N
• XLogP: 4.27
• TPSA: 193.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.91
LogP ≤ 5	4.27
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-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-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-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid (CID 67173703) is (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-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-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-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-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-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(COC(=O)c3nccn3C)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-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid?

The InChIKey is KUTYXGRDPRYQPH-AOMKMBRKSA-N. The full InChI is InChI=1S/C38H59N5O10/c1-23(2)26(17-25-11-12-29(50-9)31(18-25)51-16-10-15-49-8)19-28-30(20-27(24(3)4)34(44)41-22-38(5,6)36(39)46)53-32(43(28)37(47)48)21-52-35(45)33-40-13-14-42(33)7/h11-14,18,23-24,26-28,30,32H,10,15-17,19-22H2,1-9H3,(H2,39,46)(H,41,44)(H,47,48)/t26-,27+,28+,30+,32?/m1/s1.

What are the key properties of (4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid?

(4S,5S)-5-[(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-3-methylbutyl]-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 745.91 g/mol, XLogP of 4.27, 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-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2-[(1-methylimidazole-2-carbonyl)oxymethyl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 67173703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).