tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C15H33IN4O4S — CID 111573404

IUPACtert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C15H32N4O4S.HI/c1-14(2,3)23-13(20)19-9-8-17-12(16-7)18-10-11-24(21,22)15(4,5)6;/h8-11H2,1-7H3,(H,19,20)(H2,16,17,18);1H
InChIKeyVSHXKGHRGCNFAM-UHFFFAOYSA-N
MW492.42 g/mol
LogP1.51
Rot. Bonds6

About tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111573404) has the molecular formula C15H33IN4O4S and a molecular weight of 492.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111573404
Molecular FormulaC15H33IN4O4S
Molecular Weight492.42 g/mol
Exact Mass492.13
IUPAC Nametert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C15H32N4O4S.HI/c1-14(2,3)23-13(20)19-9-8-17-12(16-7)18-10-11-24(21,22)15(4,5)6;/h8-11H2,1-7H3,(H,19,20)(H2,16,17,18);1H
InChIKeyVSHXKGHRGCNFAM-UHFFFAOYSA-N
XLogP1.51
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-[[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883818
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885811
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
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tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
CID 165179141
tert-butyl N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]carbamate;hydroiodide
CID 111124266
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111233544
tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884421
tert-butyl N-[3-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885828
tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111573404) is tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCCS(=O)(=O)C(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is VSHXKGHRGCNFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O4S.HI/c1-14(2,3)23-13(20)19-9-8-17-12(16-7)18-10-11-24(21,22)15(4,5)6;/h8-11H2,1-7H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 492.42 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-(2-tert-butylsulfonylethyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111573404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).