tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide

C20H38IN5O2S — CID 109412106

About tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (PubChem CID 109412106) has the molecular formula C20H38IN5O2S and a molecular weight of 539.53 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
• PubChem CID: 109412106
• Molecular Formula: C20H38IN5O2S
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.18
• IUPAC Name: tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
• SMILES: C/N=C(/NCCc1csc(C)n1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
• InChI: InChI=1S/C20H37N5O2S.HI/c1-14(2)17(24-19(26)27-20(4,5)6)10-12-25(8)18(21-7)22-11-9-16-13-28-15(3)23-16;/h13-14,17H,9-12H2,1-8H3,(H,21,22)(H,24,26);1H
• InChIKey: XWPDWMPGATWMIJ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (CID 109412106) is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is C/N=C(/NCCc1csc(C)n1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.

What is the InChIKey of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?

The InChIKey is XWPDWMPGATWMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2S.HI/c1-14(2)17(24-19(26)27-20(4,5)6)10-12-25(8)18(21-7)22-11-9-16-13-28-15(3)23-16;/h13-14,17H,9-12H2,1-8H3,(H,21,22)(H,24,26);1H.

What are the key properties of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 539.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).