tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C34H40N6O7S — CID 176600065

About tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 176600065) has the molecular formula C34H40N6O7S and a molecular weight of 676.80 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 176600065
• Molecular Formula: C34H40N6O7S
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.27
• IUPAC Name: tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: C/C(N)=N\c1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)on2)cc1
• InChI: InChI=1S/C34H40N6O7S/c1-20(2)48(43,44)25-16-12-23(13-17-25)27-19-36-30(40(31(41)45-33(4,5)6)32(42)46-34(7,8)9)29(38-27)28-18-26(39-47-28)22-10-14-24(15-11-22)37-21(3)35/h10-20H,1-9H3,(H2,35,37)
• InChIKey: SVEOGGGFHGDHJR-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 180.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 176600065) is tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C/C(N)=N\c1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)on2)cc1.

What is the InChIKey of tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is SVEOGGGFHGDHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O7S/c1-20(2)48(43,44)25-16-12-23(13-17-25)27-19-36-30(40(31(41)45-33(4,5)6)32(42)46-34(7,8)9)29(38-27)28-18-26(39-47-28)22-10-14-24(15-11-22)37-21(3)35/h10-20H,1-9H3,(H2,35,37).

What are the key properties of tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 676.80 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 176600065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).