tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate

C33H51Cl2N5O7 — CID 21017671

About tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate

tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate (PubChem CID 21017671) has the molecular formula C33H51Cl2N5O7 and a molecular weight of 700.71 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
• PubChem CID: 21017671
• Molecular Formula: C33H51Cl2N5O7
• Molecular Weight: 700.71 g/mol
• Exact Mass: 699.32
• IUPAC Name: tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
• SMILES: C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C2(Cl)Cl)C(=O)C(=O)NCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H51Cl2N5O7/c1-8-9-15-21(26(42)28(44)36-17-16-22(41)47-32(5,6)7)37-27(43)25-23-20(33(23,34)35)18-40(25)29(45)24(19-13-11-10-12-14-19)38-30(46)39-31(2,3)4/h8,19-21,23-25H,1,9-18H2,2-7H3,(H,36,44)(H,37,43)(H2,38,39,46)
• InChIKey: BKZHAWCOWKVLGR-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.71
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate (CID 21017671) is tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate is C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C2(Cl)Cl)C(=O)C(=O)NCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

The InChIKey is BKZHAWCOWKVLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51Cl2N5O7/c1-8-9-15-21(26(42)28(44)36-17-16-22(41)47-32(5,6)7)37-27(43)25-23-20(33(23,34)35)18-40(25)29(45)24(19-13-11-10-12-14-19)38-30(46)39-31(2,3)4/h8,19-21,23-25H,1,9-18H2,2-7H3,(H,36,44)(H,37,43)(H2,38,39,46).

What are the key properties of tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate has a molecular weight of 700.71 g/mol, XLogP of 3.53, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate is sourced from PubChem (CID 21017671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).