ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate

C42H43ClN4O11S2 — CID 54318654

About ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate

ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate (PubChem CID 54318654) has the molecular formula C42H43ClN4O11S2 and a molecular weight of 879.41 g/mol. Its IUPAC name is ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate
• PubChem CID: 54318654
• Molecular Formula: C42H43ClN4O11S2
• Molecular Weight: 879.41 g/mol
• Exact Mass: 878.21
• IUPAC Name: ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cc(NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc(OCc2nc(C(C)(C)C)cs2)c1
• InChI: InChI=1S/C42H43ClN4O11S2/c1-5-55-39(48)25-57-36-17-10-27(7-6-18-60(53,54)34-15-11-30(43)12-16-34)19-35(36)45-40(49)29-20-31(44-41(50)58-23-28-8-13-32(14-9-28)47(51)52)22-33(21-29)56-24-38-46-37(26-59-38)42(2,3)4/h8-17,19-22,26H,5-7,18,23-25H2,1-4H3,(H,44,50)(H,45,49)
• InChIKey: SQAVHLAXOKZMNU-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 202.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.41
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate (CID 54318654) is ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate is CCOC(=O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cc(NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc(OCc2nc(C(C)(C)C)cs2)c1.

What is the InChIKey of ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate?

The InChIKey is SQAVHLAXOKZMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClN4O11S2/c1-5-55-39(48)25-57-36-17-10-27(7-6-18-60(53,54)34-15-11-30(43)12-16-34)19-35(36)45-40(49)29-20-31(44-41(50)58-23-28-8-13-32(14-9-28)47(51)52)22-33(21-29)56-24-38-46-37(26-59-38)42(2,3)4/h8-17,19-22,26H,5-7,18,23-25H2,1-4H3,(H,44,50)(H,45,49).

What are the key properties of ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate?

ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate has a molecular weight of 879.41 g/mol, XLogP of 8.93, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]benzoyl]amino]-4-[3-(4-chlorophenyl)sulfonylpropyl]phenoxy]acetate is sourced from PubChem (CID 54318654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).