tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate

C34H53F3N4O8 — CID 58909196

About tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate

tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate (PubChem CID 58909196) has the molecular formula C34H53F3N4O8 and a molecular weight of 702.81 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate
• PubChem CID: 58909196
• Molecular Formula: C34H53F3N4O8
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.38
• IUPAC Name: tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C34H53F3N4O8/c1-31(2,3)48-22(42)15-17-38-28(45)26(43)21(14-16-34(35,36)37)39-27(44)25-23-20(33(23,7)8)18-41(25)29(46)24(19-12-10-9-11-13-19)40-30(47)49-32(4,5)6/h19-21,23-25H,9-18H2,1-8H3,(H,38,45)(H,39,44)(H,40,47)/t20-,21?,23-,24-,25-/m0/s1
• InChIKey: JGSXUWYPIAYPLW-DZNPVXQGSA-N
• XLogP: 4.19
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate (CID 58909196) is tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C.

What is the InChIKey of tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate?

The InChIKey is JGSXUWYPIAYPLW-DZNPVXQGSA-N. The full InChI is InChI=1S/C34H53F3N4O8/c1-31(2,3)48-22(42)15-17-38-28(45)26(43)21(14-16-34(35,36)37)39-27(44)25-23-20(33(23,7)8)18-41(25)29(46)24(19-12-10-9-11-13-19)40-30(47)49-32(4,5)6/h19-21,23-25H,9-18H2,1-8H3,(H,38,45)(H,39,44)(H,40,47)/t20-,21?,23-,24-,25-/m0/s1.

What are the key properties of tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate?

tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate has a molecular weight of 702.81 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoyl]amino]propanoate is sourced from PubChem (CID 58909196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).