tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C44H59N5O7 — CID 21017320

About tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 21017320) has the molecular formula C44H59N5O7 and a molecular weight of 769.98 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 21017320
• Molecular Formula: C44H59N5O7
• Molecular Weight: 769.98 g/mol
• Exact Mass: 769.44
• IUPAC Name: tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C44H59N5O7/c1-11-13-24-30(35(50)39(53)45-25-12-2)46-38(52)34-32-29(44(32,9)10)26-49(34)40(54)36(42(3,4)5)48-37(51)33(47-41(55)56-43(6,7)8)31(27-20-16-14-17-21-27)28-22-18-15-19-23-28/h11-12,14-23,29-34,36H,1-2,13,24-26H2,3-10H3,(H,45,53)(H,46,52)(H,47,55)(H,48,51)
• InChIKey: SRZSYHZMWAFXAG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.98
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 21017320) is tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is C=CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is SRZSYHZMWAFXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N5O7/c1-11-13-24-30(35(50)39(53)45-25-12-2)46-38(52)34-32-29(44(32,9)10)26-49(34)40(54)36(42(3,4)5)48-37(51)33(47-41(55)56-43(6,7)8)31(27-20-16-14-17-21-27)28-22-18-15-19-23-28/h11-12,14-23,29-34,36H,1-2,13,24-26H2,3-10H3,(H,45,53)(H,46,52)(H,47,55)(H,48,51).

What are the key properties of tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 769.98 g/mol, XLogP of 5.05, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 21017320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).