cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate

C33H52N4O4 — CID 143351295

About cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate

cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate (PubChem CID 143351295) has the molecular formula C33H52N4O4 and a molecular weight of 568.80 g/mol. Its IUPAC name is cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate.

Molecular Properties

• Compound Name: cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate
• PubChem CID: 143351295
• Molecular Formula: C33H52N4O4
• Molecular Weight: 568.80 g/mol
• Exact Mass: 568.40
• IUPAC Name: cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate
• SMILES: C=C(NCCCC(=O)OCC1CC1)NC(C(=O)N1C[C@@H]2CC[C@@H]2C1C(=C)NC(CC1CCC1)C(=C)C=O)C(C)(C)C
• InChI: InChI=1S/C33H52N4O4/c1-21(19-38)28(17-24-9-7-10-24)35-22(2)30-27-15-14-26(27)18-37(30)32(40)31(33(4,5)6)36-23(3)34-16-8-11-29(39)41-20-25-12-13-25/h19,24-28,30-31,34-36H,1-3,7-18,20H2,4-6H3/t26-,27-,28?,30?,31?/m0/s1
• InChIKey: OAHQBPYXWMNBDO-GRIJZMNQSA-N
• XLogP: 4.44
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.80
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate?

The IUPAC name of cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate (CID 143351295) is cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate.

What is the SMILES notation for cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate?

The canonical SMILES for cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate is C=C(NCCCC(=O)OCC1CC1)NC(C(=O)N1C[C@@H]2CC[C@@H]2C1C(=C)NC(CC1CCC1)C(=C)C=O)C(C)(C)C.

What is the InChIKey of cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate?

The InChIKey is OAHQBPYXWMNBDO-GRIJZMNQSA-N. The full InChI is InChI=1S/C33H52N4O4/c1-21(19-38)28(17-24-9-7-10-24)35-22(2)30-27-15-14-26(27)18-37(30)32(40)31(33(4,5)6)36-23(3)34-16-8-11-29(39)41-20-25-12-13-25/h19,24-28,30-31,34-36H,1-3,7-18,20H2,4-6H3/t26-,27-,28?,30?,31?/m0/s1.

What are the key properties of cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate?

cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate has a molecular weight of 568.80 g/mol, XLogP of 4.44, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate is sourced from PubChem (CID 143351295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).