(2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol

C16H35N3O7 — CID 138576842

IUPAC(2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol
SMILESNCCN1CCC(N(C[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1
InChIInChI=1S/C16H35N3O7/c17-3-6-18-4-1-11(2-5-18)19(7-12(22)9-20)8-13(23)15(25)16(26)14(24)10-21/h11-16,20-26H,1-10,17H2/t12-,13-,14+,15+,16+/m0/s1
InChIKeyIWFOSBUVWFOSBQ-AALSBFMBSA-N
MW381.47 g/mol
LogP-4.50
Rot. Bonds12

About (2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol (PubChem CID 138576842) has the molecular formula C16H35N3O7 and a molecular weight of 381.47 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol
PubChem CID138576842
Molecular FormulaC16H35N3O7
Molecular Weight381.47 g/mol
Exact Mass381.25
IUPAC Name(2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol
SMILESNCCN1CCC(N(C[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1
InChIInChI=1S/C16H35N3O7/c17-3-6-18-4-1-11(2-5-18)19(7-12(22)9-20)8-13(23)15(25)16(26)14(24)10-21/h11-16,20-26H,1-10,17H2/t12-,13-,14+,15+,16+/m0/s1
InChIKeyIWFOSBUVWFOSBQ-AALSBFMBSA-N
XLogP-4.50
TPSA174.11 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 5-4.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride
CID 138560502
6-[2,3,4,5,6-pentahydroxyhexyl-[(3S)-pyrrolidin-3-yl]amino]hexane-1,2,3,4,5-pentol
CID 139580950
3-[3-aminopropyl(cycloheptyl)amino]propane-1,2-diol
CID 82850125
N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
CID 142755282
3-[cyclobutyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 102867765
ethane;2-(4-methylpiperidin-1-yl)ethanamine
CID 143291209
(2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride
CID 139580803
2-[cyclopentyl(2,3-dihydroxypropyl)amino]ethanethioamide
CID 82851165
2-(4-methylpiperidin-1-yl)ethanamine;propane
CID 142306647
6-[3-aminopropyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol
CID 139581095
3-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]propane-1,2-diol
CID 106599810
1-amino-4-[4-(dimethylamino)piperidin-1-yl]butan-2-ol
CID 64821111

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol (CID 138576842) is (2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol is NCCN1CCC(N(C[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1.
What is the InChIKey of (2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol?
The InChIKey is IWFOSBUVWFOSBQ-AALSBFMBSA-N. The full InChI is InChI=1S/C16H35N3O7/c17-3-6-18-4-1-11(2-5-18)19(7-12(22)9-20)8-13(23)15(25)16(26)14(24)10-21/h11-16,20-26H,1-10,17H2/t12-,13-,14+,15+,16+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol has a molecular weight of 381.47 g/mol, XLogP of -4.50, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 138576842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).