tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

C21H43N5O3 — CID 109413184

IUPACtert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
SMILESCCN/C(=N\CCC(=O)NC(C)C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H43N5O3/c1-10-22-19(23-13-11-18(27)24-16(4)5)26(9)14-12-17(15(2)3)25-20(28)29-21(6,7)8/h15-17H,10-14H2,1-9H3,(H,22,23)(H,24,27)(H,25,28)
InChIKeyDFKGILQJGNBFPY-UHFFFAOYSA-N
MW413.61 g/mol
LogP2.74
Rot. Bonds10

About tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (PubChem CID 109413184) has the molecular formula C21H43N5O3 and a molecular weight of 413.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
PubChem CID109413184
Molecular FormulaC21H43N5O3
Molecular Weight413.61 g/mol
Exact Mass413.34
IUPAC Nametert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
SMILESCCN/C(=N\CCC(=O)NC(C)C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H43N5O3/c1-10-22-19(23-13-11-18(27)24-16(4)5)26(9)14-12-17(15(2)3)25-20(28)29-21(6,7)8/h15-17H,10-14H2,1-9H3,(H,22,23)(H,24,27)(H,25,28)
InChIKeyDFKGILQJGNBFPY-UHFFFAOYSA-N
XLogP2.74
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412353
tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412460
tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413171
tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412881
tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109413188
tert-butyl N-[1-[[N-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412447
tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412710
tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412175
tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412871
tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412702
tert-butyl N-[1-[[N-ethyl-N'-[2-(4-nitropyrazol-1-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412655
tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412718

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (CID 109413184) is tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is CCN/C(=N\CCC(=O)NC(C)C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The InChIKey is DFKGILQJGNBFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O3/c1-10-22-19(23-13-11-18(27)24-16(4)5)26(9)14-12-17(15(2)3)25-20(28)29-21(6,7)8/h15-17H,10-14H2,1-9H3,(H,22,23)(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate has a molecular weight of 413.61 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 109413184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).