tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate

C30H57N3O4 — CID 15479956

IUPACtert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate
SMILESCCCCCCCCCCCCC(=O)N1CCCC[C@H]1C(=O)NCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C30H57N3O4/c1-5-6-7-8-9-10-11-12-13-16-22-27(34)33-25-20-17-21-26(33)28(35)31-23-18-14-15-19-24-32-29(36)37-30(2,3)4/h26H,5-25H2,1-4H3,(H,31,35)(H,32,36)/t26-/m0/s1
InChIKeyJYLMYGXKPLBPFJ-SANMLTNESA-N
MW523.80 g/mol
LogP6.88
Rot. Bonds19

About tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate

tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate (PubChem CID 15479956) has the molecular formula C30H57N3O4 and a molecular weight of 523.80 g/mol. Its IUPAC name is tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate
PubChem CID15479956
Molecular FormulaC30H57N3O4
Molecular Weight523.80 g/mol
Exact Mass523.43
IUPAC Nametert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate
SMILESCCCCCCCCCCCCC(=O)N1CCCC[C@H]1C(=O)NCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C30H57N3O4/c1-5-6-7-8-9-10-11-12-13-16-22-27(34)33-25-20-17-21-26(33)28(35)31-23-18-14-15-19-24-32-29(36)37-30(2,3)4/h26H,5-25H2,1-4H3,(H,31,35)(H,32,36)/t26-/m0/s1
InChIKeyJYLMYGXKPLBPFJ-SANMLTNESA-N
XLogP6.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.80
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate (CID 15479956) is tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate is CCCCCCCCCCCCC(=O)N1CCCC[C@H]1C(=O)NCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate?
The InChIKey is JYLMYGXKPLBPFJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H57N3O4/c1-5-6-7-8-9-10-11-12-13-16-22-27(34)33-25-20-17-21-26(33)28(35)31-23-18-14-15-19-24-32-29(36)37-30(2,3)4/h26H,5-25H2,1-4H3,(H,31,35)(H,32,36)/t26-/m0/s1.
What are the key properties of tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate?
tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate has a molecular weight of 523.80 g/mol, XLogP of 6.88, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(2S)-1-tridecanoylpiperidine-2-carbonyl]amino]hexyl]carbamate is sourced from PubChem (CID 15479956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).