tert-butyl 4-[[[2-[2-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate

C40H53N3O7S — CID 22135104

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

tert-butyl 4-[[[2-[2-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 22135104) has the molecular formula C40H53N3O7S and a molecular weight of 719.95 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[2-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[2-[2-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 22135104
• Molecular Formula: C40H53N3O7S
• Molecular Weight: 719.95 g/mol
• Exact Mass: 719.36
• IUPAC Name: tert-butyl 4-[[[2-[2-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-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)c2ccccc2SC(C)(C)C)cc1
• InChI: InChI=1S/C40H53N3O7S/c1-39(2,3)50-38(46)42-22-20-27(21-23-42)25-41-37(45)35(36(44)28-14-17-30(47-7)18-15-28)43(26-29-16-19-31(48-8)24-33(29)49-9)32-12-10-11-13-34(32)51-40(4,5)6/h10-19,24,27,35H,20-23,25-26H2,1-9H3,(H,41,45)
• InChIKey: SWMUKNUSLXNBGQ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.95
LogP ≤ 5	7.62
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-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[2-[2-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate (CID 22135104) is tert-butyl 4-[[[2-[2-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[[2-[2-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-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)c2ccccc2SC(C)(C)C)cc1.

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

The InChIKey is SWMUKNUSLXNBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O7S/c1-39(2,3)50-38(46)42-22-20-27(21-23-42)25-41-37(45)35(36(44)28-14-17-30(47-7)18-15-28)43(26-29-16-19-31(48-8)24-33(29)49-9)32-12-10-11-13-34(32)51-40(4,5)6/h10-19,24,27,35H,20-23,25-26H2,1-9H3,(H,41,45).

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

tert-butyl 4-[[[2-[2-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 719.95 g/mol, XLogP of 7.62, 13 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-tert-butylsulfanyl-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 22135104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).