(2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol

C29H44N4O2 — CID 67247220

IUPAC(2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(CCC[C@@H](O)[C@@H](N)CO)CC4)n3)ccc21
InChIInChI=1S/C29H44N4O2/c1-28(2)12-13-29(3,4)23-19-21(10-11-22(23)28)25-7-5-9-27(31-25)33-17-15-32(16-18-33)14-6-8-26(35)24(30)20-34/h5,7,9-11,19,24,26,34-35H,6,8,12-18,20,30H2,1-4H3/t24-,26+/m0/s1
InChIKeyVLGWAKLIYDXIGA-AZGAKELHSA-N
MW480.70 g/mol
LogP3.68
Rot. Bonds8

About (2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol

(2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol (PubChem CID 67247220) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 g/mol. Its IUPAC name is (2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol
PubChem CID67247220
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
IUPAC Name(2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(CCC[C@@H](O)[C@@H](N)CO)CC4)n3)ccc21
InChIInChI=1S/C29H44N4O2/c1-28(2)12-13-29(3,4)23-19-21(10-11-22(23)28)25-7-5-9-27(31-25)33-17-15-32(16-18-33)14-6-8-26(35)24(30)20-34/h5,7,9-11,19,24,26,34-35H,6,8,12-18,20,30H2,1-4H3/t24-,26+/m0/s1
InChIKeyVLGWAKLIYDXIGA-AZGAKELHSA-N
XLogP3.68
TPSA85.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol?
The IUPAC name of (2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol (CID 67247220) is (2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol?
The canonical SMILES for (2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(CCC[C@@H](O)[C@@H](N)CO)CC4)n3)ccc21.
What is the InChIKey of (2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol?
The InChIKey is VLGWAKLIYDXIGA-AZGAKELHSA-N. The full InChI is InChI=1S/C29H44N4O2/c1-28(2)12-13-29(3,4)23-19-21(10-11-22(23)28)25-7-5-9-27(31-25)33-17-15-32(16-18-33)14-6-8-26(35)24(30)20-34/h5,7,9-11,19,24,26,34-35H,6,8,12-18,20,30H2,1-4H3/t24-,26+/m0/s1.
What are the key properties of (2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol?
(2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol has a molecular weight of 480.70 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-6-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]hexane-1,3-diol is sourced from PubChem (CID 67247220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).