methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide

C15H31IN4O4 — CID 111887494

IUPACmethyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCCNC(=O)OC(C)(C)C)NCC(C)C(=O)OC.I
InChIInChI=1S/C15H30N4O4.HI/c1-11(12(20)22-6)10-19-13(16-5)17-8-7-9-18-14(21)23-15(2,3)4;/h11H,7-10H2,1-6H3,(H,18,21)(H2,16,17,19);1H
InChIKeyHRIHTGKUYOSTGF-UHFFFAOYSA-N
MW458.34 g/mol
LogP1.49
Rot. Bonds7

About methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide

methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111887494) has the molecular formula C15H31IN4O4 and a molecular weight of 458.34 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111887494
Molecular FormulaC15H31IN4O4
Molecular Weight458.34 g/mol
Exact Mass458.14
IUPAC Namemethyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCCNC(=O)OC(C)(C)C)NCC(C)C(=O)OC.I
InChIInChI=1S/C15H30N4O4.HI/c1-11(12(20)22-6)10-19-13(16-5)17-8-7-9-18-14(21)23-15(2,3)4;/h11H,7-10H2,1-6H3,(H,18,21)(H2,16,17,19);1H
InChIKeyHRIHTGKUYOSTGF-UHFFFAOYSA-N
XLogP1.49
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 51.49
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-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]carbamate;hydroiodide
CID 111124266
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885811
tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886143
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886288
tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111204105
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111886055
tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886554
tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885868
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
tert-butyl N-[3-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885828
tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111826290
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887508

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide (CID 111887494) is methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide is C/N=C(/NCCCNC(=O)OC(C)(C)C)NCC(C)C(=O)OC.I.
What is the InChIKey of methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is HRIHTGKUYOSTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4.HI/c1-11(12(20)22-6)10-19-13(16-5)17-8-7-9-18-14(21)23-15(2,3)4;/h11H,7-10H2,1-6H3,(H,18,21)(H2,16,17,19);1H.
What are the key properties of methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide?
methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 458.34 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111887494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).