tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate

C29H59N3O4 — CID 162643623

IUPACtert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H](CN1CCN(C)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H59N3O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35-25-34-6)26(30-28(33)36-29(2,3)4)24-32-22-20-31(5)21-23-32/h26-27H,7-25H2,1-6H3,(H,30,33)/t26-,27-/m0/s1
InChIKeyYHFFWTUUDRMPJB-SVBPBHIXSA-N
MW513.81 g/mol
LogP6.21
Rot. Bonds20

About tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate (PubChem CID 162643623) has the molecular formula C29H59N3O4 and a molecular weight of 513.81 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate
PubChem CID162643623
Molecular FormulaC29H59N3O4
Molecular Weight513.81 g/mol
Exact Mass513.45
IUPAC Nametert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H](CN1CCN(C)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H59N3O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35-25-34-6)26(30-28(33)36-29(2,3)4)24-32-22-20-31(5)21-23-32/h26-27H,7-25H2,1-6H3,(H,30,33)/t26-,27-/m0/s1
InChIKeyYHFFWTUUDRMPJB-SVBPBHIXSA-N
XLogP6.21
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.81
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate (CID 162643623) is tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate is CCCCCCCCCCCCCC[C@H](OCOC)[C@H](CN1CCN(C)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate?
The InChIKey is YHFFWTUUDRMPJB-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H59N3O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-27(35-25-34-6)26(30-28(33)36-29(2,3)4)24-32-22-20-31(5)21-23-32/h26-27H,7-25H2,1-6H3,(H,30,33)/t26-,27-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate has a molecular weight of 513.81 g/mol, XLogP of 6.21, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-(4-methylpiperazin-1-yl)heptadecan-2-yl]carbamate is sourced from PubChem (CID 162643623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).