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

C33H56N4O8 — CID 59115723

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

tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-methyl-2-oxohexanoyl]amino]propanoate (PubChem CID 59115723) has the molecular formula C33H56N4O8 and a molecular weight of 636.83 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-methyl-2-oxohexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-methyl-2-oxohexanoyl]amino]propanoate
• PubChem CID: 59115723
• Molecular Formula: C33H56N4O8
• Molecular Weight: 636.83 g/mol
• Exact Mass: 636.41
• IUPAC Name: tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-methyl-2-oxohexanoyl]amino]propanoate
• SMILES: CC(C)CC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H56N4O8/c1-18(2)16-20(24(39)27(41)34-15-14-21(38)44-31(6,7)8)35-26(40)23-22-19(33(22,12)13)17-37(23)28(42)25(30(3,4)5)36-29(43)45-32(9,10)11/h18-20,22-23,25H,14-17H2,1-13H3,(H,34,41)(H,35,40)(H,36,43)/t19-,20?,22-,23-,25+/m0/s1
• InChIKey: XJXJBNOSXCFTSL-PTYFFADKSA-N
• XLogP: 3.36
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.83
LogP ≤ 5	3.36
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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-methyl-2-oxohexanoyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-methyl-2-oxohexanoyl]amino]propanoate (CID 59115723) is tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-methyl-2-oxohexanoyl]amino]propanoate.

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

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

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

The InChIKey is XJXJBNOSXCFTSL-PTYFFADKSA-N. The full InChI is InChI=1S/C33H56N4O8/c1-18(2)16-20(24(39)27(41)34-15-14-21(38)44-31(6,7)8)35-26(40)23-22-19(33(22,12)13)17-37(23)28(42)25(30(3,4)5)36-29(43)45-32(9,10)11/h18-20,22-23,25H,14-17H2,1-13H3,(H,34,41)(H,35,40)(H,36,43)/t19-,20?,22-,23-,25+/m0/s1.

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

tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-methyl-2-oxohexanoyl]amino]propanoate has a molecular weight of 636.83 g/mol, XLogP of 3.36, 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-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-methyl-2-oxohexanoyl]amino]propanoate is sourced from PubChem (CID 59115723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).