[2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate

C36H54N6O5 — CID 143360727

About [2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate

[2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate (PubChem CID 143360727) has the molecular formula C36H54N6O5 and a molecular weight of 650.87 g/mol. Its IUPAC name is [2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate
• PubChem CID: 143360727
• Molecular Formula: C36H54N6O5
• Molecular Weight: 650.87 g/mol
• Exact Mass: 650.42
• IUPAC Name: [2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate
• SMILES: C=C(N)C(=O)C(CC1CCC1)NC(=C)C1[C@H]2C[C@H]2CN1C(=O)C(NC(=O)NC(COC(=O)Nc1ccccc1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H54N6O5/c1-21(37)30(43)27(17-23-13-12-14-23)38-22(2)29-26-18-24(26)19-42(29)32(44)31(36(6,7)8)41-33(45)40-28(35(3,4)5)20-47-34(46)39-25-15-10-9-11-16-25/h9-11,15-16,23-24,26-29,31,38H,1-2,12-14,17-20,37H2,3-8H3,(H,39,46)(H2,40,41,45)/t24-,26-,27?,28?,29?,31?/m0/s1
• InChIKey: ROWWOCUENZUHLR-JARZVYQCSA-N
• XLogP: 4.91
• TPSA: 154.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.87
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate?

The IUPAC name of [2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate (CID 143360727) is [2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate.

What is the SMILES notation for [2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate?

The canonical SMILES for [2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate is C=C(N)C(=O)C(CC1CCC1)NC(=C)C1[C@H]2C[C@H]2CN1C(=O)C(NC(=O)NC(COC(=O)Nc1ccccc1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate?

The InChIKey is ROWWOCUENZUHLR-JARZVYQCSA-N. The full InChI is InChI=1S/C36H54N6O5/c1-21(37)30(43)27(17-23-13-12-14-23)38-22(2)29-26-18-24(26)19-42(29)32(44)31(36(6,7)8)41-33(45)40-28(35(3,4)5)20-47-34(46)39-25-15-10-9-11-16-25/h9-11,15-16,23-24,26-29,31,38H,1-2,12-14,17-20,37H2,3-8H3,(H,39,46)(H2,40,41,45)/t24-,26-,27?,28?,29?,31?/m0/s1.

What are the key properties of [2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate?

[2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate has a molecular weight of 650.87 g/mol, XLogP of 4.91, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate is sourced from PubChem (CID 143360727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).