methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide

C16H33IN4O4 — CID 111883522

IUPACmethyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H32N4O4.HI/c1-16(2,3)24-15(22)20-12-11-19-14(17-4)18-10-8-6-7-9-13(21)23-5;/h6-12H2,1-5H3,(H,20,22)(H2,17,18,19);1H
InChIKeyFTMIWQORUIXBMW-UHFFFAOYSA-N
MW472.37 g/mol
LogP2.03
Rot. Bonds9

About methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111883522) has the molecular formula C16H33IN4O4 and a molecular weight of 472.37 g/mol. Its IUPAC name is methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111883522
Molecular FormulaC16H33IN4O4
Molecular Weight472.37 g/mol
Exact Mass472.15
IUPAC Namemethyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H32N4O4.HI/c1-16(2,3)24-15(22)20-12-11-19-14(17-4)18-10-8-6-7-9-13(21)23-5;/h6-12H2,1-5H3,(H,20,22)(H2,17,18,19);1H
InChIKeyFTMIWQORUIXBMW-UHFFFAOYSA-N
XLogP2.03
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 52.03
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'}

Analyze methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111607172
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133
methyl 7-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111610591
methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate
CID 110965079
methyl 5-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 110940117
tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885517
methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111384225
tert-butyl 3-[[N-(6-methoxy-6-oxohexyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465689
methyl 5-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111711118
bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide (CID 111883522) is methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide is C/N=C(\NCCCCCC(=O)OC)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is FTMIWQORUIXBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O4.HI/c1-16(2,3)24-15(22)20-12-11-19-14(17-4)18-10-8-6-7-9-13(21)23-5;/h6-12H2,1-5H3,(H,20,22)(H2,17,18,19);1H.
What are the key properties of methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 472.37 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111883522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).