tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate

C22H42Br2N2O5 — CID 146189294

IUPACtert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(CBr)OC(CBr)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H42Br2N2O5/c1-21(2,3)30-19(27)25-13-9-7-11-17(15-23)29-18(16-24)12-8-10-14-26-20(28)31-22(4,5)6/h17-18H,7-16H2,1-6H3,(H,25,27)(H,26,28)
InChIKeyHSJRENZADQVMDB-UHFFFAOYSA-N
MW574.40 g/mol
LogP5.92
Rot. Bonds14

About tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate

tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate (PubChem CID 146189294) has the molecular formula C22H42Br2N2O5 and a molecular weight of 574.40 g/mol. Its IUPAC name is tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate
PubChem CID146189294
Molecular FormulaC22H42Br2N2O5
Molecular Weight574.40 g/mol
Exact Mass572.15
IUPAC Nametert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(CBr)OC(CBr)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H42Br2N2O5/c1-21(2,3)30-19(27)25-13-9-7-11-17(15-23)29-18(16-24)12-8-10-14-26-20(28)31-22(4,5)6/h17-18H,7-16H2,1-6H3,(H,25,27)(H,26,28)
InChIKeyHSJRENZADQVMDB-UHFFFAOYSA-N
XLogP5.92
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.40
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate 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

2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[6-hydroxy-5-(hydroxymethyl)hexyl]carbamate
CID 142613690
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate
CID 10868138
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate?
The IUPAC name of tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate (CID 146189294) is tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate is CC(C)(C)OC(=O)NCCCCC(CBr)OC(CBr)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate?
The InChIKey is HSJRENZADQVMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42Br2N2O5/c1-21(2,3)30-19(27)25-13-9-7-11-17(15-23)29-18(16-24)12-8-10-14-26-20(28)31-22(4,5)6/h17-18H,7-16H2,1-6H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate?
tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate has a molecular weight of 574.40 g/mol, XLogP of 5.92, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate is sourced from PubChem (CID 146189294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).