tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate

C40H64N2O7 — CID 139676044

About tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 139676044) has the molecular formula C40H64N2O7 and a molecular weight of 684.96 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 139676044
• Molecular Formula: C40H64N2O7
• Molecular Weight: 684.96 g/mol
• Exact Mass: 684.47
• IUPAC Name: tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate
• SMILES: COCCCOc1cc(C[C@@H](C[C@@]2(N)[C@H](C[C@H](COCc3ccccc3)C(C)C)OC(C)(C)N2C(=O)OC(C)(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C40H64N2O7/c1-28(2)32(22-31-18-19-34(45-11)35(23-31)47-21-15-20-44-10)25-40(41)36(48-39(8,9)42(40)37(43)49-38(5,6)7)24-33(29(3)4)27-46-26-30-16-13-12-14-17-30/h12-14,16-19,23,28-29,32-33,36H,15,20-22,24-27,41H2,1-11H3/t32-,33+,36-,40-/m0/s1
• InChIKey: FBQCEQIKLLKQHT-RODOUSRUSA-N
• XLogP: 8.22
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.96
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate (CID 139676044) is tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate is COCCCOc1cc(C[C@@H](C[C@@]2(N)[C@H](C[C@H](COCc3ccccc3)C(C)C)OC(C)(C)N2C(=O)OC(C)(C)C)C(C)C)ccc1OC.

What is the InChIKey of tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is FBQCEQIKLLKQHT-RODOUSRUSA-N. The full InChI is InChI=1S/C40H64N2O7/c1-28(2)32(22-31-18-19-34(45-11)35(23-31)47-21-15-20-44-10)25-40(41)36(48-39(8,9)42(40)37(43)49-38(5,6)7)24-33(29(3)4)27-46-26-30-16-13-12-14-17-30/h12-14,16-19,23,28-29,32-33,36H,15,20-22,24-27,41H2,1-11H3/t32-,33+,36-,40-/m0/s1.

What are the key properties of tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 684.96 g/mol, XLogP of 8.22, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5S)-4-amino-4-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxymethyl)butyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 139676044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).