tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate

C22H44N4O3 — CID 58753529

IUPACtert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate
SMILESCC(C)C(NC(CCCCN)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C
InChIInChI=1S/C22H44N4O3/c1-16(2)19(17(3)4)24-18(10-8-9-11-23)20(27)25-12-14-26(15-13-25)21(28)29-22(5,6)7/h16-19,24H,8-15,23H2,1-7H3
InChIKeyBAEIHYOSULFIOE-UHFFFAOYSA-N
MW412.62 g/mol
LogP2.83
Rot. Bonds9

About tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate

tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate (PubChem CID 58753529) has the molecular formula C22H44N4O3 and a molecular weight of 412.62 g/mol. Its IUPAC name is tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate
PubChem CID58753529
Molecular FormulaC22H44N4O3
Molecular Weight412.62 g/mol
Exact Mass412.34
IUPAC Nametert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate
SMILESCC(C)C(NC(CCCCN)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C
InChIInChI=1S/C22H44N4O3/c1-16(2)19(17(3)4)24-18(10-8-9-11-23)20(27)25-12-14-26(15-13-25)21(28)29-22(5,6)7/h16-19,24H,8-15,23H2,1-7H3
InChIKeyBAEIHYOSULFIOE-UHFFFAOYSA-N
XLogP2.83
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate 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-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
(2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 70138090
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
tert-butyl 4-[(2S)-3-methoxy-2-methyl-3-oxopropyl]piperazine-1-carboxylate
CID 25418682
ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate
CID 144538646
tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 44613834
tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 54469285
tert-butyl 4-(1-methoxy-3-methyl-1-oxobutan-2-yl)piperazine-1-carboxylate
CID 102205627
tert-butyl 4-(4-amino-2-hydroxybutyl)piperazine-1-carboxylate
CID 82276947
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate (CID 58753529) is tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate is CC(C)C(NC(CCCCN)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C.
What is the InChIKey of tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate?
The InChIKey is BAEIHYOSULFIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O3/c1-16(2)19(17(3)4)24-18(10-8-9-11-23)20(27)25-12-14-26(15-13-25)21(28)29-22(5,6)7/h16-19,24H,8-15,23H2,1-7H3.
What are the key properties of tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate?
tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate has a molecular weight of 412.62 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-amino-2-(2,4-dimethylpentan-3-ylamino)hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 58753529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).