tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate

C41H47N3O7 — CID 23835174

About tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23835174) has the molecular formula C41H47N3O7 and a molecular weight of 693.84 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23835174
• Molecular Formula: C41H47N3O7
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.34
• IUPAC Name: tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate
• SMILES: COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(CCC(=O)OC(C)(C)C)C(=O)NNCC(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C41H47N3O7/c1-40(2,3)51-36(46)23-24-41(39(47)44-42-28-35(29-13-7-5-8-14-29)30-15-9-6-10-16-30)37(32-17-11-18-34(27-32)48-4)50-38(43-41)31-19-21-33(22-20-31)49-26-12-25-45/h5-11,13-22,27,35,37,42,45H,12,23-26,28H2,1-4H3,(H,44,47)/t37-,41-/m0/s1
• InChIKey: YIWMBJOCAAOPBK-IOPIWRGFSA-N
• XLogP: 6.29
• TPSA: 127.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23835174) is tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate is COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(CCC(=O)OC(C)(C)C)C(=O)NNCC(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is YIWMBJOCAAOPBK-IOPIWRGFSA-N. The full InChI is InChI=1S/C41H47N3O7/c1-40(2,3)51-36(46)23-24-41(39(47)44-42-28-35(29-13-7-5-8-14-29)30-15-9-6-10-16-30)37(32-17-11-18-34(27-32)48-4)50-38(43-41)31-19-21-33(22-20-31)49-26-12-25-45/h5-11,13-22,27,35,37,42,45H,12,23-26,28H2,1-4H3,(H,44,47)/t37-,41-/m0/s1.

What are the key properties of tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 693.84 g/mol, XLogP of 6.29, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-4-[(2,2-diphenylethylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23835174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).