methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate

C33H40N4O5 — CID 158913012

About methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate (PubChem CID 158913012) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 158913012
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate
• SMILES: C/N=C/C(=CN)c1ccc(C2CC2N(CC2CN(C(=O)/C=C/c3ccc(C(=O)OC)cc3)C2)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C33H40N4O5/c1-33(2,3)42-32(40)37(29-16-28(29)25-13-11-24(12-14-25)27(17-34)18-35-4)21-23-19-36(20-23)30(38)15-8-22-6-9-26(10-7-22)31(39)41-5/h6-15,17-18,23,28-29H,16,19-21,34H2,1-5H3/b15-8+,27-17?,35-18+
• InChIKey: WOSHKEUOGQIJQM-DYGASFKDSA-N
• XLogP: 4.74
• TPSA: 114.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate (CID 158913012) is methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate is C/N=C/C(=CN)c1ccc(C2CC2N(CC2CN(C(=O)/C=C/c3ccc(C(=O)OC)cc3)C2)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate?

The InChIKey is WOSHKEUOGQIJQM-DYGASFKDSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-33(2,3)42-32(40)37(29-16-28(29)25-13-11-24(12-14-25)27(17-34)18-35-4)21-23-19-36(20-23)30(38)15-8-22-6-9-26(10-7-22)31(39)41-5/h6-15,17-18,23,28-29H,16,19-21,34H2,1-5H3/b15-8+,27-17?,35-18+.

What are the key properties of methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate?

methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 572.71 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-3-[3-[[[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidin-1-yl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 158913012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).