tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

C20H39IN6O2S — CID 109412520

IUPACtert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCc1csc(N(C)C)n1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C20H38N6O2S.HI/c1-14(2)16(24-19(27)28-20(3,4)5)10-11-26(9)17(21-6)22-12-15-13-29-18(23-15)25(7)8;/h13-14,16H,10-12H2,1-9H3,(H,21,22)(H,24,27);1H
InChIKeyMBEYLFLNLTYRLG-UHFFFAOYSA-N
MW554.54 g/mol
LogP3.77
Rot. Bonds8

About tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (PubChem CID 109412520) has the molecular formula C20H39IN6O2S and a molecular weight of 554.54 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
PubChem CID109412520
Molecular FormulaC20H39IN6O2S
Molecular Weight554.54 g/mol
Exact Mass554.19
IUPAC Nametert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCc1csc(N(C)C)n1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C20H38N6O2S.HI/c1-14(2)16(24-19(27)28-20(3,4)5)10-11-26(9)17(21-6)22-12-15-13-29-18(23-15)25(7)8;/h13-14,16H,10-12H2,1-9H3,(H,21,22)(H,24,27);1H
InChIKeyMBEYLFLNLTYRLG-UHFFFAOYSA-N
XLogP3.77
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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-[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-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412261
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
tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412317
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-(3-methylsulfanylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412934
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-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412116
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-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412374
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (CID 109412520) is tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is C/N=C(/NCc1csc(N(C)C)n1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.
What is the InChIKey of tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
The InChIKey is MBEYLFLNLTYRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O2S.HI/c1-14(2)16(24-19(27)28-20(3,4)5)10-11-26(9)17(21-6)22-12-15-13-29-18(23-15)25(7)8;/h13-14,16H,10-12H2,1-9H3,(H,21,22)(H,24,27);1H.
What are the key properties of tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide has a molecular weight of 554.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).