tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C21H44N6O4 — CID 24749691

IUPACtert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCNCCCCNCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H44N6O4/c1-20(2,3)30-18(28)26-17(27-19(29)31-21(4,5)6)25-16-10-15-24-13-8-7-12-23-14-9-11-22/h23-24H,7-16,22H2,1-6H3,(H2,25,26,27,28,29)
InChIKeyXKCJTAJSQQOQIH-UHFFFAOYSA-N
MW444.62 g/mol
LogP2.09
Rot. Bonds12

About tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 24749691) has the molecular formula C21H44N6O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID24749691
Molecular FormulaC21H44N6O4
Molecular Weight444.62 g/mol
Exact Mass444.34
IUPAC Nametert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCNCCCCNCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H44N6O4/c1-20(2,3)30-18(28)26-17(27-19(29)31-21(4,5)6)25-16-10-15-24-13-8-7-12-23-14-9-11-22/h23-24H,7-16,22H2,1-6H3,(H2,25,26,27,28,29)
InChIKeyXKCJTAJSQQOQIH-UHFFFAOYSA-N
XLogP2.09
TPSA139.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

Carbamic acid, N,N inverted exclamation marka-[(3-aminopropyl)carbonimidoyl]bis-, C,C inverted exclamation marka-bis(1,1-dimethylethyl) ester
CID 10519491
2-(2-Aminoethyl)-1,3-di-Boc-guanidine
CID 10990304
Bis(1,1-dimethylethyl) [[(8-aminooctyl)imino]methylene]biscarbamate
CID 25214054
tert-butyl N-[N'-[3-(diethylamino)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 9947684
Mono-6-N-diBoc-guanyl-1,6-hexadiamine
CID 10522403
N,N'-[(4-Iminobutyl)carbgonimidoyl]bis-C,C'-bis(1,1-dimethylethyl) Ester Carbamic Acid
CID 10616439
C,C'-Bis(1,1-dimethylethyl) N,N'-[(5-Aminopentyl)carbonimidoyl]bis[carbamate]
CID 11013360
N-(3-Aminopropyl)-N'-tert-butoxycarbonyl guanidine
CID 15308298
tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate
CID 15311267
tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate
CID 15540198
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]carbamate
CID 22500455
tert-butyl N-[N'-(7-aminoheptyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 25215070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 24749691) is tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCNCCCCNCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is XKCJTAJSQQOQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N6O4/c1-20(2,3)30-18(28)26-17(27-19(29)31-21(4,5)6)25-16-10-15-24-13-8-7-12-23-14-9-11-22/h23-24H,7-16,22H2,1-6H3,(H2,25,26,27,28,29).
What are the key properties of tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 444.62 g/mol, XLogP of 2.09, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 24749691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).