(2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol

C15H34N2O10 — CID 139581090

IUPAC(2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
SMILESNCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H34N2O10/c16-2-1-3-17(4-8(20)12(24)14(26)10(22)6-18)5-9(21)13(25)15(27)11(23)7-19/h8-15,18-27H,1-7,16H2/t8-,9-,10+,11+,12+,13+,14+,15+/m0/s1
InChIKeyBBLDUGYKLRVBFD-YQFJVCPYSA-N
MW402.44 g/mol
LogP-6.49
Rot. Bonds15

About (2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol (PubChem CID 139581090) has the molecular formula C15H34N2O10 and a molecular weight of 402.44 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
PubChem CID139581090
Molecular FormulaC15H34N2O10
Molecular Weight402.44 g/mol
Exact Mass402.22
IUPAC Name(2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
SMILESNCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H34N2O10/c16-2-1-3-17(4-8(20)12(24)14(26)10(22)6-18)5-9(21)13(25)15(27)11(23)7-19/h8-15,18-27H,1-7,16H2/t8-,9-,10+,11+,12+,13+,14+,15+/m0/s1
InChIKeyBBLDUGYKLRVBFD-YQFJVCPYSA-N
XLogP-6.49
TPSA231.56 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500402.44
LogP ≤ 5-6.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

6-[3-aminopropyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol
CID 139581095
(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
(2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 122500972
(2R,3R,4S)-5-[2-aminoethyl(hexyl)amino]pentane-1,2,3,4-tetrol
CID 118385579
(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol
CID 101236123
6-(dimethylamino)hexane-1,2,3,4,5-pentol;ethane
CID 171505184
3-[4-[4-(4-aminobutyl)phenyl]phenyl]-N-[2-[bis[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]ethyl]propanamide
CID 170077904
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
1-[bis(3-aminopropyl)amino]propan-2-ol
CID 88627199
2-[carboxymethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
CID 4083060

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol (CID 139581090) is (2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol is NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The InChIKey is BBLDUGYKLRVBFD-YQFJVCPYSA-N. The full InChI is InChI=1S/C15H34N2O10/c16-2-1-3-17(4-8(20)12(24)14(26)10(22)6-18)5-9(21)13(25)15(27)11(23)7-19/h8-15,18-27H,1-7,16H2/t8-,9-,10+,11+,12+,13+,14+,15+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol has a molecular weight of 402.44 g/mol, XLogP of -6.49, 15 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 139581090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).