tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate

C48H68FN7O8S2 — CID 87889369

About tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate

tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate (PubChem CID 87889369) has the molecular formula C48H68FN7O8S2 and a molecular weight of 954.24 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate
• PubChem CID: 87889369
• Molecular Formula: C48H68FN7O8S2
• Molecular Weight: 954.24 g/mol
• Exact Mass: 953.46
• IUPAC Name: tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)CN(Cc1cccc(F)c1)C(=O)OC(C)(C)C)[C@H](C(N)=O)C(C)(C)C)S(=O)(=O)c1ccc2nc(N(C)CCN3CCOCC3)sc2c1
• InChI: InChI=1S/C48H68FN7O8S2/c1-33(2)29-55(66(61,62)37-18-19-38-41(28-37)65-45(51-38)52(9)20-21-53-22-24-63-25-23-53)31-40(57)39(27-34-14-11-10-12-15-34)56(43(44(50)59)47(3,4)5)42(58)32-54(46(60)64-48(6,7)8)30-35-16-13-17-36(49)26-35/h10-19,26,28,33,39-40,43,57H,20-25,27,29-32H2,1-9H3,(H2,50,59)/t39-,40+,43+/m0/s1
• InChIKey: HCHBQEFFVNLYBX-ZBQYUAFOSA-N
• XLogP: 5.99
• TPSA: 179.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.24
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate (CID 87889369) is tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)CN(Cc1cccc(F)c1)C(=O)OC(C)(C)C)[C@H](C(N)=O)C(C)(C)C)S(=O)(=O)c1ccc2nc(N(C)CCN3CCOCC3)sc2c1.

What is the InChIKey of tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate?

The InChIKey is HCHBQEFFVNLYBX-ZBQYUAFOSA-N. The full InChI is InChI=1S/C48H68FN7O8S2/c1-33(2)29-55(66(61,62)37-18-19-38-41(28-37)65-45(51-38)52(9)20-21-53-22-24-63-25-23-53)31-40(57)39(27-34-14-11-10-12-15-34)56(43(44(50)59)47(3,4)5)42(58)32-54(46(60)64-48(6,7)8)30-35-16-13-17-36(49)26-35/h10-19,26,28,33,39-40,43,57H,20-25,27,29-32H2,1-9H3,(H2,50,59)/t39-,40+,43+/m0/s1.

What are the key properties of tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate?

tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate has a molecular weight of 954.24 g/mol, XLogP of 5.99, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 87889369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).