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

C35H41Cl2N3O7 — CID 23807193

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

tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methoxyphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23807193) has the molecular formula C35H41Cl2N3O7 and a molecular weight of 686.63 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methoxyphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methoxyphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23807193
• Molecular Formula: C35H41Cl2N3O7
• Molecular Weight: 686.63 g/mol
• Exact Mass: 685.23
• IUPAC Name: tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methoxyphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: COc1ccc(CCNNC(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C35H41Cl2N3O7/c1-34(2,3)47-30(42)16-18-35(33(43)40-38-19-17-23-6-11-26(44-4)12-7-23)31(28-15-10-25(36)22-29(28)37)46-32(39-35)24-8-13-27(14-9-24)45-21-5-20-41/h6-15,22,31,38,41H,5,16-21H2,1-4H3,(H,40,43)/t31-,35-/m0/s1
• InChIKey: DXYKGQSIRLNAJQ-ZJJOJAIXSA-N
• XLogP: 6.01
• TPSA: 127.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.63
LogP ≤ 5	6.01
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)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methoxyphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methoxyphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23807193) is tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methoxyphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methoxyphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is COc1ccc(CCNNC(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is DXYKGQSIRLNAJQ-ZJJOJAIXSA-N. The full InChI is InChI=1S/C35H41Cl2N3O7/c1-34(2,3)47-30(42)16-18-35(33(43)40-38-19-17-23-6-11-26(44-4)12-7-23)31(28-15-10-25(36)22-29(28)37)46-32(39-35)24-8-13-27(14-9-24)45-21-5-20-41/h6-15,22,31,38,41H,5,16-21H2,1-4H3,(H,40,43)/t31-,35-/m0/s1.

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

tert-butyl 3-[(4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methoxyphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 686.63 g/mol, XLogP of 6.01, 15 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)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methoxyphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23807193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).