[2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate

C35H40N4O10 — CID 59460234

About [2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 59460234) has the molecular formula C35H40N4O10 and a molecular weight of 676.72 g/mol. Its IUPAC name is [2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
• PubChem CID: 59460234
• Molecular Formula: C35H40N4O10
• Molecular Weight: 676.72 g/mol
• Exact Mass: 676.27
• IUPAC Name: [2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)Nc1ccc(Cc2ccc(NC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)cc2)cc1
• InChI: InChI=1S/C35H40N4O10/c1-7-28(40)46-20-34(5,21-47-29(41)8-2)38-32(44)36-26-15-11-24(12-16-26)19-25-13-17-27(18-14-25)37-33(45)39-35(6,22-48-30(42)9-3)23-49-31(43)10-4/h7-18H,1-4,19-23H2,5-6H3,(H2,36,38,44)(H2,37,39,45)
• InChIKey: ZUYNLXQPGZBYHX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 187.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.72
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?

The IUPAC name of [2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 59460234) is [2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate.

What is the SMILES notation for [2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?

The canonical SMILES for [2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)Nc1ccc(Cc2ccc(NC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)cc2)cc1.

What is the InChIKey of [2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?

The InChIKey is ZUYNLXQPGZBYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O10/c1-7-28(40)46-20-34(5,21-47-29(41)8-2)38-32(44)36-26-15-11-24(12-16-26)19-25-13-17-27(18-14-25)37-33(45)39-35(6,22-48-30(42)9-3)23-49-31(43)10-4/h7-18H,1-4,19-23H2,5-6H3,(H2,36,38,44)(H2,37,39,45).

What are the key properties of [2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?

[2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 676.72 g/mol, XLogP of 3.95, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-2-[[4-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]methyl]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 59460234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).