tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate

C21H42N6O4 — CID 167610444

IUPACtert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate
SMILESC[C@H](CCCCNC(=O)OC(CCN(C)C)C(C)(C)CN=[N+]=[N-])NC(=O)OC(C)(C)C
InChIInChI=1S/C21H42N6O4/c1-16(25-19(29)31-20(2,3)4)11-9-10-13-23-18(28)30-17(12-14-27(7)8)21(5,6)15-24-26-22/h16-17H,9-15H2,1-8H3,(H,23,28)(H,25,29)/t16-,17?/m1/s1
InChIKeyIHQVVMCRHQSLHF-TZHYSIJRSA-N
MW442.61 g/mol
LogP4.45
Rot. Bonds13

About tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate

tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate (PubChem CID 167610444) has the molecular formula C21H42N6O4 and a molecular weight of 442.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate
PubChem CID167610444
Molecular FormulaC21H42N6O4
Molecular Weight442.61 g/mol
Exact Mass442.33
IUPAC Nametert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate
SMILESC[C@H](CCCCNC(=O)OC(CCN(C)C)C(C)(C)CN=[N+]=[N-])NC(=O)OC(C)(C)C
InChIInChI=1S/C21H42N6O4/c1-16(25-19(29)31-20(2,3)4)11-9-10-13-23-18(28)30-17(12-14-27(7)8)21(5,6)15-24-26-22/h16-17H,9-15H2,1-8H3,(H,23,28)(H,25,29)/t16-,17?/m1/s1
InChIKeyIHQVVMCRHQSLHF-TZHYSIJRSA-N
XLogP4.45
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate
CID 175903925
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate
CID 151486331
tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 170607029
tert-butyl N-[(5R)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 168911676
tert-butyl N-(5-azidopentan-2-yl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10691494
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
CID 130174309
tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
CID 139570514
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 71583251

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate (CID 167610444) is tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate is C[C@H](CCCCNC(=O)OC(CCN(C)C)C(C)(C)CN=[N+]=[N-])NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate?
The InChIKey is IHQVVMCRHQSLHF-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H42N6O4/c1-16(25-19(29)31-20(2,3)4)11-9-10-13-23-18(28)30-17(12-14-27(7)8)21(5,6)15-24-26-22/h16-17H,9-15H2,1-8H3,(H,23,28)(H,25,29)/t16-,17?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate?
tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate has a molecular weight of 442.61 g/mol, XLogP of 4.45, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate is sourced from PubChem (CID 167610444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).