ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate

C17H28N2O7S — CID 58403732

About ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate

ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate (PubChem CID 58403732) has the molecular formula C17H28N2O7S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate
• PubChem CID: 58403732
• Molecular Formula: C17H28N2O7S
• Molecular Weight: 404.49 g/mol
• Exact Mass: 404.16
• IUPAC Name: ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate
• SMILES: CCOC(=O)[C@]1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CS(=O)(=O)[C@H]2[C@H](C)[C@H]21
• InChI: InChI=1S/C17H28N2O7S/c1-7-25-14(21)17(8-27(23,24)12-9(2)11(12)17)19-13(20)10(3)18-15(22)26-16(4,5)6/h9-12H,7-8H2,1-6H3,(H,18,22)(H,19,20)/t9-,10+,11-,12+,17+/m1/s1
• InChIKey: WQQNIEUCEUZVLE-RNXAQLEYSA-N
• XLogP: 0.38
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.49
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate?

The IUPAC name of ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate (CID 58403732) is ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate.

What is the SMILES notation for ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate?

The canonical SMILES for ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate is CCOC(=O)[C@]1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CS(=O)(=O)[C@H]2[C@H](C)[C@H]21.

What is the InChIKey of ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate?

The InChIKey is WQQNIEUCEUZVLE-RNXAQLEYSA-N. The full InChI is InChI=1S/C17H28N2O7S/c1-7-25-14(21)17(8-27(23,24)12-9(2)11(12)17)19-13(20)10(3)18-15(22)26-16(4,5)6/h9-12H,7-8H2,1-6H3,(H,18,22)(H,19,20)/t9-,10+,11-,12+,17+/m1/s1.

What are the key properties of ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate?

ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate is sourced from PubChem (CID 58403732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).