[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate

C33H48N4O8S — CID 91094851

About [2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate

[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate (PubChem CID 91094851) has the molecular formula C33H48N4O8S and a molecular weight of 660.83 g/mol. Its IUPAC name is [2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate.

Molecular Properties

• Compound Name: [2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate
• PubChem CID: 91094851
• Molecular Formula: C33H48N4O8S
• Molecular Weight: 660.83 g/mol
• Exact Mass: 660.32
• IUPAC Name: [2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate
• SMILES: CCCC(=O)ON1C2CN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNS(=O)(=O)c3ccc(OC)cc3CC(C)C)C(C)C)C1O2
• InChI: InChI=1S/C33H48N4O8S/c1-7-11-30(39)45-37-29-20-36(33(37)44-29)31(22(4)5)32(40)35-26(17-23-12-9-8-10-13-23)27(38)19-34-46(41,42)28-15-14-25(43-6)18-24(28)16-21(2)3/h8-10,12-15,18,21-22,26-27,29,31,33-34,38H,7,11,16-17,19-20H2,1-6H3,(H,35,40)/t26-,27+,29?,31-,33?/m0/s1
• InChIKey: WOQCQMXHZZCWLH-DHPMVKJQSA-N
• XLogP: 2.80
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.83
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate?

The IUPAC name of [2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate (CID 91094851) is [2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate.

What is the SMILES notation for [2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate?

The canonical SMILES for [2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate is CCCC(=O)ON1C2CN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNS(=O)(=O)c3ccc(OC)cc3CC(C)C)C(C)C)C1O2.

What is the InChIKey of [2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate?

The InChIKey is WOQCQMXHZZCWLH-DHPMVKJQSA-N. The full InChI is InChI=1S/C33H48N4O8S/c1-7-11-30(39)45-37-29-20-36(33(37)44-29)31(22(4)5)32(40)35-26(17-23-12-9-8-10-13-23)27(38)19-34-46(41,42)28-15-14-25(43-6)18-24(28)16-21(2)3/h8-10,12-15,18,21-22,26-27,29,31,33-34,38H,7,11,16-17,19-20H2,1-6H3,(H,35,40)/t26-,27+,29?,31-,33?/m0/s1.

What are the key properties of [2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate?

[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate has a molecular weight of 660.83 g/mol, XLogP of 2.80, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate is sourced from PubChem (CID 91094851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).