tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate

C30H60N2O4 — CID 142044544

IUPACtert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate
SMILESCCCCCCCC(CN(CCCCC)C(=O)OC(C)(C)C)CN(CCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C30H60N2O4/c1-10-13-16-17-18-21-26(24-31(22-19-14-11-2)27(33)35-29(4,5)6)25-32(23-20-15-12-3)28(34)36-30(7,8)9/h26H,10-25H2,1-9H3
InChIKeyIMDXGPGDUIQCBF-UHFFFAOYSA-N
MW512.82 g/mol
LogP8.82
Rot. Bonds18

About tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate

tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate (PubChem CID 142044544) has the molecular formula C30H60N2O4 and a molecular weight of 512.82 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate
PubChem CID142044544
Molecular FormulaC30H60N2O4
Molecular Weight512.82 g/mol
Exact Mass512.46
IUPAC Nametert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate
SMILESCCCCCCCC(CN(CCCCC)C(=O)OC(C)(C)C)CN(CCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C30H60N2O4/c1-10-13-16-17-18-21-26(24-31(22-19-14-11-2)27(33)35-29(4,5)6)25-32(23-20-15-12-3)28(34)36-30(7,8)9/h26H,10-25H2,1-9H3
InChIKeyIMDXGPGDUIQCBF-UHFFFAOYSA-N
XLogP8.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate
CID 59301993
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-(2-aminohexyl)-N-butylcarbamate
CID 163596345
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate
CID 156850157
tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 11966693
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate
CID 129405651
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N-butyl-N-(2-chloroethyl)carbamate
CID 114293365
tert-butyl N-amino-N-nonan-3-ylcarbamate
CID 175727450
tert-butyl N,N-bis(2-hydroxypentyl)carbamate
CID 165352440
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate (CID 142044544) is tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate is CCCCCCCC(CN(CCCCC)C(=O)OC(C)(C)C)CN(CCCCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate?
The InChIKey is IMDXGPGDUIQCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2O4/c1-10-13-16-17-18-21-26(24-31(22-19-14-11-2)27(33)35-29(4,5)6)25-32(23-20-15-12-3)28(34)36-30(7,8)9/h26H,10-25H2,1-9H3.
What are the key properties of tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate?
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate has a molecular weight of 512.82 g/mol, XLogP of 8.82, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate is sourced from PubChem (CID 142044544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).