tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

C21H44N4O4 — CID 134971683

IUPACtert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCNCCCCN(CCCN(CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H44N4O4/c1-20(2,3)28-18(26)24(14-9-8-13-23-7)16-11-17-25(15-10-12-22)19(27)29-21(4,5)6/h23H,8-17,22H2,1-7H3
InChIKeyXAKXXRJBEIOREF-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.20
Rot. Bonds12

About tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (PubChem CID 134971683) has the molecular formula C21H44N4O4 and a molecular weight of 416.61 g/mol. Its IUPAC name is tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
PubChem CID134971683
Molecular FormulaC21H44N4O4
Molecular Weight416.61 g/mol
Exact Mass416.34
IUPAC Nametert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCNCCCCN(CCCN(CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H44N4O4/c1-20(2,3)28-18(26)24(14-9-8-13-23-7)16-11-17-25(15-10-12-22)19(27)29-21(4,5)6/h23H,8-17,22H2,1-7H3
InChIKeyXAKXXRJBEIOREF-UHFFFAOYSA-N
XLogP3.20
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (CID 134971683) is tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is CNCCCCN(CCCN(CCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The InChIKey is XAKXXRJBEIOREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4O4/c1-20(2,3)28-18(26)24(14-9-8-13-23-7)16-11-17-25(15-10-12-22)19(27)29-21(4,5)6/h23H,8-17,22H2,1-7H3.
What are the key properties of tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate has a molecular weight of 416.61 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-aminopropyl)-N-[3-[4-(methylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is sourced from PubChem (CID 134971683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).