tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate

C29H50N2O5 — CID 22006348

IUPACtert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCO)CCCCCCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H50N2O5/c1-28(2,3)35-26(33)30(21-15-9-10-17-23-32)20-14-7-8-16-22-31(27(34)36-29(4,5)6)24-25-18-12-11-13-19-25/h11-13,18-19,32H,7-10,14-17,20-24H2,1-6H3
InChIKeyALIPMCZOJIFVCE-UHFFFAOYSA-N
MW506.73 g/mol
LogP6.77
Rot. Bonds15

About tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate

tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate (PubChem CID 22006348) has the molecular formula C29H50N2O5 and a molecular weight of 506.73 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
PubChem CID22006348
Molecular FormulaC29H50N2O5
Molecular Weight506.73 g/mol
Exact Mass506.37
IUPAC Nametert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCO)CCCCCCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H50N2O5/c1-28(2,3)35-26(33)30(21-15-9-10-17-23-32)20-14-7-8-16-22-31(27(34)36-29(4,5)6)24-25-18-12-11-13-19-25/h11-13,18-19,32H,7-10,14-17,20-24H2,1-6H3
InChIKeyALIPMCZOJIFVCE-UHFFFAOYSA-N
XLogP6.77
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
CID 167461963
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate
CID 59035591
tert-butyl N-(2-hydroxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 67024101
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate (CID 22006348) is tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate is CC(C)(C)OC(=O)N(CCCCCCO)CCCCCCN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate?
The InChIKey is ALIPMCZOJIFVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O5/c1-28(2,3)35-26(33)30(21-15-9-10-17-23-32)20-14-7-8-16-22-31(27(34)36-29(4,5)6)24-25-18-12-11-13-19-25/h11-13,18-19,32H,7-10,14-17,20-24H2,1-6H3.
What are the key properties of tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate?
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate has a molecular weight of 506.73 g/mol, XLogP of 6.77, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate is sourced from PubChem (CID 22006348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).