2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate

C25H37N3O8 — CID 177169837

About 2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate

2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate (PubChem CID 177169837) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate
• PubChem CID: 177169837
• Molecular Formula: C25H37N3O8
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.26
• IUPAC Name: 2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOC(=O)Nc1cc(NC(=O)C(C)(C)OC(C)CC(C)(C)OC(=O)NC)ccc1C
• InChI: InChI=1S/C25H37N3O8/c1-9-20(29)33-12-13-34-23(32)28-19-14-18(11-10-16(19)2)27-21(30)25(6,7)35-17(3)15-24(4,5)36-22(31)26-8/h9-11,14,17H,1,12-13,15H2,2-8H3,(H,26,31)(H,27,30)(H,28,32)
• InChIKey: YPKVCLRIEBVUCO-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate?

The IUPAC name of 2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate (CID 177169837) is 2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)Nc1cc(NC(=O)C(C)(C)OC(C)CC(C)(C)OC(=O)NC)ccc1C.

What is the InChIKey of 2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate?

The InChIKey is YPKVCLRIEBVUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-9-20(29)33-12-13-34-23(32)28-19-14-18(11-10-16(19)2)27-21(30)25(6,7)35-17(3)15-24(4,5)36-22(31)26-8/h9-11,14,17H,1,12-13,15H2,2-8H3,(H,26,31)(H,27,30)(H,28,32).

What are the key properties of 2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate?

2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate has a molecular weight of 507.58 g/mol, XLogP of 3.92, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 177169837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).