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

C18H39IN4O2S — CID 109412934

IUPACtert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
SMILESC/N=C(\NCCCSC)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C18H38N4O2S.HI/c1-14(2)15(21-17(23)24-18(3,4)5)10-12-22(7)16(19-6)20-11-9-13-25-8;/h14-15H,9-13H2,1-8H3,(H,19,20)(H,21,23);1H
InChIKeyBJHGJMHDVCQUSU-UHFFFAOYSA-N
MW502.51 g/mol
LogP3.80
Rot. Bonds9

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

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (PubChem CID 109412934) has the molecular formula C18H39IN4O2S and a molecular weight of 502.51 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
PubChem CID109412934
Molecular FormulaC18H39IN4O2S
Molecular Weight502.51 g/mol
Exact Mass502.18
IUPAC Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
SMILESC/N=C(\NCCCSC)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C18H38N4O2S.HI/c1-14(2)15(21-17(23)24-18(3,4)5)10-12-22(7)16(19-6)20-11-9-13-25-8;/h14-15H,9-13H2,1-8H3,(H,19,20)(H,21,23);1H
InChIKeyBJHGJMHDVCQUSU-UHFFFAOYSA-N
XLogP3.80
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412774
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412151
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412374
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
tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412146
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412964
tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412520
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413250
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413135
tert-butyl N-[1-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412090
tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109413132
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (CID 109412934) is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is C/N=C(\NCCCSC)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-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
The InChIKey is BJHGJMHDVCQUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O2S.HI/c1-14(2)15(21-17(23)24-18(3,4)5)10-12-22(7)16(19-6)20-11-9-13-25-8;/h14-15H,9-13H2,1-8H3,(H,19,20)(H,21,23);1H.
What are the key properties of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 502.51 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).