2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate

C28H43N3O8S — CID 176888912

About 2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate

2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate (PubChem CID 176888912) has the molecular formula C28H43N3O8S and a molecular weight of 581.73 g/mol. Its IUPAC name is 2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate
• PubChem CID: 176888912
• Molecular Formula: C28H43N3O8S
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.28
• IUPAC Name: 2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate
• SMILES: CC(OCCOS(C)(=O)=O)OC12CC3CC(C1)CC([C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H](C#N)C[C@@H]4C[C@@H]41)(C3)C2
• InChI: InChI=1S/C28H43N3O8S/c1-17(36-6-7-37-40(5,34)35)38-28-13-18-8-19(14-28)12-27(11-18,16-28)23(30-25(33)39-26(2,3)4)24(32)31-21(15-29)9-20-10-22(20)31/h17-23H,6-14,16H2,1-5H3,(H,30,33)/t17?,18?,19?,20-,21+,22+,23-,27?,28?/m1/s1
• InChIKey: WQJOJMPSWVQIAL-ZSXRKSDSSA-N
• XLogP: 3.09
• TPSA: 144.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate?

The IUPAC name of 2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate (CID 176888912) is 2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate.

What is the SMILES notation for 2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate?

The canonical SMILES for 2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate is CC(OCCOS(C)(=O)=O)OC12CC3CC(C1)CC([C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H](C#N)C[C@@H]4C[C@@H]41)(C3)C2.

What is the InChIKey of 2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate?

The InChIKey is WQJOJMPSWVQIAL-ZSXRKSDSSA-N. The full InChI is InChI=1S/C28H43N3O8S/c1-17(36-6-7-37-40(5,34)35)38-28-13-18-8-19(14-28)12-27(11-18,16-28)23(30-25(33)39-26(2,3)4)24(32)31-21(15-29)9-20-10-22(20)31/h17-23H,6-14,16H2,1-5H3,(H,30,33)/t17?,18?,19?,20-,21+,22+,23-,27?,28?/m1/s1.

What are the key properties of 2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate?

2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate has a molecular weight of 581.73 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[3-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-1-adamantyl]oxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 176888912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).