tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate

C27H53N3O6 — CID 11800012

IUPACtert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCN(CCCCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H53N3O6/c1-25(2,3)34-22(31)28-18-14-10-12-16-20-30(24(33)36-27(7,8)9)21-17-13-11-15-19-29-23(32)35-26(4,5)6/h10-21H2,1-9H3,(H,28,31)(H,29,32)
InChIKeyUYVFRRXWBGBPPB-UHFFFAOYSA-N
MW515.74 g/mol
LogP6.39
Rot. Bonds14

About tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate

tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate (PubChem CID 11800012) has the molecular formula C27H53N3O6 and a molecular weight of 515.74 g/mol. Its IUPAC name is tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
PubChem CID11800012
Molecular FormulaC27H53N3O6
Molecular Weight515.74 g/mol
Exact Mass515.39
IUPAC Nametert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCN(CCCCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H53N3O6/c1-25(2,3)34-22(31)28-18-14-10-12-16-20-30(24(33)36-27(7,8)9)21-17-13-11-15-19-29-23(32)35-26(4,5)6/h10-21H2,1-9H3,(H,28,31)(H,29,32)
InChIKeyUYVFRRXWBGBPPB-UHFFFAOYSA-N
XLogP6.39
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-aminopropyl)-N-[6-[(2-methylpropan-2-yl)oxycarbonyl-[8-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]octyl]amino]hexyl]carbamate
CID 11803452
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907
tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 11849566
tert-butyl N-(4-hydroxybutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 11237430
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11336791
tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11411236
tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10995997
tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate
CID 11093883
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 14701445
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate
CID 10648462
tert-butyl N-[4-[(3-acetamido-1,1,3,3-tetradeuteriopropyl)amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 23635716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate (CID 11800012) is tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCN(CCCCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The InChIKey is UYVFRRXWBGBPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N3O6/c1-25(2,3)34-22(31)28-18-14-10-12-16-20-30(24(33)36-27(7,8)9)21-17-13-11-15-19-29-23(32)35-26(4,5)6/h10-21H2,1-9H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate has a molecular weight of 515.74 g/mol, XLogP of 6.39, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 11800012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).