tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate

C36H54N4O8 — CID 58606274

About tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate

tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate (PubChem CID 58606274) has the molecular formula C36H54N4O8 and a molecular weight of 670.85 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate
• PubChem CID: 58606274
• Molecular Formula: C36H54N4O8
• Molecular Weight: 670.85 g/mol
• Exact Mass: 670.39
• IUPAC Name: tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H54N4O8/c1-33(2,3)28(39-32(46)48-35(7,8)9)31(45)40-20-22-25(36(22,10)11)26(40)29(43)38-23(19-21-15-13-12-14-16-21)27(42)30(44)37-18-17-24(41)47-34(4,5)6/h12-16,22-23,25-26,28H,17-20H2,1-11H3,(H,37,44)(H,38,43)(H,39,46)/t22?,23?,25?,26-,28+/m0/s1
• InChIKey: SLNVUIPYGNJBBA-MLFGQIFJSA-N
• XLogP: 3.55
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.85
LogP ≤ 5	3.55
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-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate (CID 58606274) is tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate?

The InChIKey is SLNVUIPYGNJBBA-MLFGQIFJSA-N. The full InChI is InChI=1S/C36H54N4O8/c1-33(2,3)28(39-32(46)48-35(7,8)9)31(45)40-20-22-25(36(22,10)11)26(40)29(43)38-23(19-21-15-13-12-14-16-21)27(42)30(44)37-18-17-24(41)47-34(4,5)6/h12-16,22-23,25-26,28H,17-20H2,1-11H3,(H,37,44)(H,38,43)(H,39,46)/t22?,23?,25?,26-,28+/m0/s1.

What are the key properties of tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate?

tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate has a molecular weight of 670.85 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate is sourced from PubChem (CID 58606274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).