tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate

C44H64N8O10S — CID 175874050

About tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate

tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate (PubChem CID 175874050) has the molecular formula C44H64N8O10S and a molecular weight of 897.11 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate
• PubChem CID: 175874050
• Molecular Formula: C44H64N8O10S
• Molecular Weight: 897.11 g/mol
• Exact Mass: 896.45
• IUPAC Name: tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate
• SMILES: C[C@H](Nc1ncc2c(n1)N(CCOCCOCCOCCOCCNS(=O)(=O)c1ccc(N)cc1)C(=O)OC2)c1ccc([C@H](CC2CC2)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C44H64N8O10S/c1-32(34-7-9-35(10-8-34)39(29-33-5-6-33)50-16-18-51(19-17-50)42(53)62-44(2,3)4)48-41-46-30-36-31-61-43(54)52(40(36)49-41)20-22-58-24-26-60-28-27-59-25-23-57-21-15-47-63(55,56)38-13-11-37(45)12-14-38/h7-14,30,32-33,39,47H,5-6,15-29,31,45H2,1-4H3,(H,46,48,49)/t32-,39-/m0/s1
• InChIKey: YFWUUCPUTRMNEZ-GSSDHLSPSA-N
• XLogP: 5.13
• TPSA: 209.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.11
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate (CID 175874050) is tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate is C[C@H](Nc1ncc2c(n1)N(CCOCCOCCOCCOCCNS(=O)(=O)c1ccc(N)cc1)C(=O)OC2)c1ccc([C@H](CC2CC2)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate?

The InChIKey is YFWUUCPUTRMNEZ-GSSDHLSPSA-N. The full InChI is InChI=1S/C44H64N8O10S/c1-32(34-7-9-35(10-8-34)39(29-33-5-6-33)50-16-18-51(19-17-50)42(53)62-44(2,3)4)48-41-46-30-36-31-61-43(54)52(40(36)49-41)20-22-58-24-26-60-28-27-59-25-23-57-21-15-47-63(55,56)38-13-11-37(45)12-14-38/h7-14,30,32-33,39,47H,5-6,15-29,31,45H2,1-4H3,(H,46,48,49)/t32-,39-/m0/s1.

What are the key properties of tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate?

tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate has a molecular weight of 897.11 g/mol, XLogP of 5.13, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1S)-1-[4-[(1S)-1-[[1-[2-[2-[2-[2-[2-[(4-aminophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 175874050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).