(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-(2-methylpropoxycarbonyloxymethyl)-1,3-oxazolidine-3-carboxylic acid

C38H63N3O11 — CID 71148924

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-(2-methylpropoxycarbonyloxymethyl)-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-(2-methylpropoxycarbonyloxymethyl)-1,3-oxazolidine-3-carboxylic acid (PubChem CID 71148924) has the molecular formula C38H63N3O11 and a molecular weight of 737.93 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-(2-methylpropoxycarbonyloxymethyl)-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-(2-methylpropoxycarbonyloxymethyl)-1,3-oxazolidine-3-carboxylic acid
• PubChem CID: 71148924
• Molecular Formula: C38H63N3O11
• Molecular Weight: 737.93 g/mol
• Exact Mass: 737.45
• 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-(2-methylpropoxycarbonyloxymethyl)-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)OCC(C)C)N2C(=O)O)C(C)C)ccc1OC
• InChI: InChI=1S/C38H63N3O11/c1-23(2)20-50-37(46)51-21-33-41(36(44)45)29(31(52-33)19-28(25(5)6)34(42)40-22-38(7,8)35(39)43)18-27(24(3)4)16-26-12-13-30(48-10)32(17-26)49-15-11-14-47-9/h12-13,17,23-25,27-29,31,33H,11,14-16,18-22H2,1-10H3,(H2,39,43)(H,40,42)(H,44,45)/t27-,28+,29+,31+,33?/m1/s1
• InChIKey: USQCXRNOKMNFQS-ODVLGVBGSA-N
• XLogP: 5.49
• TPSA: 185.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.93
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(2-methylpropoxycarbonyloxymethyl)-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-(2-methylpropoxycarbonyloxymethyl)-1,3-oxazolidine-3-carboxylic acid (CID 71148924) 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-(2-methylpropoxycarbonyloxymethyl)-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-(2-methylpropoxycarbonyloxymethyl)-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-(2-methylpropoxycarbonyloxymethyl)-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)OCC(C)C)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-(2-methylpropoxycarbonyloxymethyl)-1,3-oxazolidine-3-carboxylic acid?

The InChIKey is USQCXRNOKMNFQS-ODVLGVBGSA-N. The full InChI is InChI=1S/C38H63N3O11/c1-23(2)20-50-37(46)51-21-33-41(36(44)45)29(31(52-33)19-28(25(5)6)34(42)40-22-38(7,8)35(39)43)18-27(24(3)4)16-26-12-13-30(48-10)32(17-26)49-15-11-14-47-9/h12-13,17,23-25,27-29,31,33H,11,14-16,18-22H2,1-10H3,(H2,39,43)(H,40,42)(H,44,45)/t27-,28+,29+,31+,33?/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-(2-methylpropoxycarbonyloxymethyl)-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-(2-methylpropoxycarbonyloxymethyl)-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 737.93 g/mol, XLogP of 5.49, 22 rotatable bonds, 3 hydrogen bond donors, and 10 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-(2-methylpropoxycarbonyloxymethyl)-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 71148924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).