tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate

C34H43N3O8 — CID 22135042

About tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 22135042) has the molecular formula C34H43N3O8 and a molecular weight of 621.73 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 22135042
• Molecular Formula: C34H43N3O8
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.31
• IUPAC Name: tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
• SMILES: COc1ccc(C(=O)C(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)N(Cc2ccc(OC)cc2OC)c2ccoc2)cc1
• InChI: InChI=1S/C34H43N3O8/c1-34(2,3)45-33(40)36-16-13-23(14-17-36)20-35-32(39)30(31(38)24-7-10-27(41-4)11-8-24)37(26-15-18-44-22-26)21-25-9-12-28(42-5)19-29(25)43-6/h7-12,15,18-19,22-23,30H,13-14,16-17,20-21H2,1-6H3,(H,35,39)
• InChIKey: SEDUTUPXHSNSKE-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 119.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate (CID 22135042) is tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate is COc1ccc(C(=O)C(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)N(Cc2ccc(OC)cc2OC)c2ccoc2)cc1.

What is the InChIKey of tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is SEDUTUPXHSNSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O8/c1-34(2,3)45-33(40)36-16-13-23(14-17-36)20-35-32(39)30(31(38)24-7-10-27(41-4)11-8-24)37(26-15-18-44-22-26)21-25-9-12-28(42-5)19-29(25)43-6/h7-12,15,18-19,22-23,30H,13-14,16-17,20-21H2,1-6H3,(H,35,39).

What are the key properties of tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 621.73 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 22135042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).