[2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate

C27H34N2O12 — CID 159512630

About [2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 159512630) has the molecular formula C27H34N2O12 and a molecular weight of 578.57 g/mol. Its IUPAC name is [2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
• PubChem CID: 159512630
• Molecular Formula: C27H34N2O12
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.21
• IUPAC Name: [2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OC(=C)CC(=C)OC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C27H34N2O12/c1-9-20(30)36-14-26(7,15-37-21(31)10-2)28-24(34)40-18(5)13-19(6)41-25(35)29-27(8,16-38-22(32)11-3)17-39-23(33)12-4/h9-12H,1-6,13-17H2,7-8H3,(H,28,34)(H,29,35)
• InChIKey: FCCGALGMYGDWSX-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 181.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 159512630) is [2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate.

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

The canonical SMILES for [2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OC(=C)CC(=C)OC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C.

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

The InChIKey is FCCGALGMYGDWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O12/c1-9-20(30)36-14-26(7,15-37-21(31)10-2)28-24(34)40-18(5)13-19(6)41-25(35)29-27(8,16-38-22(32)11-3)17-39-23(33)12-4/h9-12H,1-6,13-17H2,7-8H3,(H,28,34)(H,29,35).

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

[2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 578.57 g/mol, XLogP of 2.29, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 159512630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).