tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate

C34H56N4O8 — CID 58605671

About tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate

tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate (PubChem CID 58605671) has the molecular formula C34H56N4O8 and a molecular weight of 648.84 g/mol. Its IUPAC name is tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate
• PubChem CID: 58605671
• Molecular Formula: C34H56N4O8
• Molecular Weight: 648.84 g/mol
• Exact Mass: 648.41
• IUPAC Name: tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)CCNC(=O)C(=O)C(CC1CCC1)NC(=O)C1C2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C34H56N4O8/c1-31(2,3)26(37-30(44)46-33(7,8)9)29(43)38-18-20-23(34(20,10)11)24(38)27(41)36-21(17-19-13-12-14-19)25(40)28(42)35-16-15-22(39)45-32(4,5)6/h19-21,23-24,26H,12-18H2,1-11H3,(H,35,42)(H,36,41)(H,37,44)/t20?,21?,23?,24?,26-/m1/s1
• InChIKey: AIAJNUOJHSTCRS-XRPVGGPPSA-N
• XLogP: 3.50
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.84
LogP ≤ 5	3.50
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-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate (CID 58605671) is tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)C(=O)C(CC1CCC1)NC(=O)C1C2C(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-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate?

The InChIKey is AIAJNUOJHSTCRS-XRPVGGPPSA-N. The full InChI is InChI=1S/C34H56N4O8/c1-31(2,3)26(37-30(44)46-33(7,8)9)29(43)38-18-20-23(34(20,10)11)24(38)27(41)36-21(17-19-13-12-14-19)25(40)28(42)35-16-15-22(39)45-32(4,5)6/h19-21,23-24,26H,12-18H2,1-11H3,(H,35,42)(H,36,41)(H,37,44)/t20?,21?,23?,24?,26-/m1/s1.

What are the key properties of tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate?

tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate has a molecular weight of 648.84 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-cyclobutyl-3-[[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-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 58605671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).