(3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol

C16H34N2O8 — CID 134560586

IUPAC(3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol
SMILESOCC[C@@H](O)[C@H](O)[C@@H](O)CN(C[C@H](O)[C@@H](O)[C@H](O)CCO)[C@H]1CCNC1
InChIInChI=1S/C16H34N2O8/c19-5-2-11(21)15(25)13(23)8-18(10-1-4-17-7-10)9-14(24)16(26)12(22)3-6-20/h10-17,19-26H,1-9H2/t10-,11+,12+,13-,14-,15-,16-/m0/s1
InChIKeyIAGHZEFHRWGRNV-CYINXLQVSA-N
MW382.45 g/mol
LogP-4.42
Rot. Bonds13

About (3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol

(3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol (PubChem CID 134560586) has the molecular formula C16H34N2O8 and a molecular weight of 382.45 g/mol. Its IUPAC name is (3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol
PubChem CID134560586
Molecular FormulaC16H34N2O8
Molecular Weight382.45 g/mol
Exact Mass382.23
IUPAC Name(3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol
SMILESOCC[C@@H](O)[C@H](O)[C@@H](O)CN(C[C@H](O)[C@@H](O)[C@H](O)CCO)[C@H]1CCNC1
InChIInChI=1S/C16H34N2O8/c19-5-2-11(21)15(25)13(23)8-18(10-1-4-17-7-10)9-14(24)16(26)12(22)3-6-20/h10-17,19-26H,1-9H2/t10-,11+,12+,13-,14-,15-,16-/m0/s1
InChIKeyIAGHZEFHRWGRNV-CYINXLQVSA-N
XLogP-4.42
TPSA177.11 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 5-4.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2,3,4,5,6-pentahydroxyhexyl-[(3S)-pyrrolidin-3-yl]amino]hexane-1,2,3,4,5-pentol
CID 139580950
6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride
CID 138560502
2-[ethyl(pyrrolidin-3-yl)amino]ethanol
CID 56831602
(3S)-N,N-diethylpyrrolidin-3-amine
CID 30722524
2-[2-hydroxyethyl(piperidin-3-yl)amino]ethanol
CID 79468041
1-[[2-hydroxyethyl(pyrrolidin-3-yl)amino]methyl]cyclopentan-1-ol
CID 126846014
1-propan-2-yloxy-3-[propyl(pyrrolidin-3-yl)amino]propan-2-ol
CID 63990099
2-[methyl(pyrrolidin-3-yl)amino]propan-1-ol
CID 104556943
1,1,1-trifluoro-3-[2-hydroxyethyl(piperidin-4-yl)amino]propan-2-ol
CID 126847022
N-ethyl-N-(3-methoxy-2-methylpropyl)pyrrolidin-3-amine
CID 116502156
N-(azetidin-3-yl)-N-cyclopropylpyrrolidin-3-amine
CID 131209086
2-[ethyl(pyrrolidin-3-yl)amino]-N-(6-methylheptan-2-yl)acetamide
CID 63299866

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol?
The IUPAC name of (3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol (CID 134560586) is (3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol.
What is the SMILES notation for (3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol?
The canonical SMILES for (3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol is OCC[C@@H](O)[C@H](O)[C@@H](O)CN(C[C@H](O)[C@@H](O)[C@H](O)CCO)[C@H]1CCNC1.
What is the InChIKey of (3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol?
The InChIKey is IAGHZEFHRWGRNV-CYINXLQVSA-N. The full InChI is InChI=1S/C16H34N2O8/c19-5-2-11(21)15(25)13(23)8-18(10-1-4-17-7-10)9-14(24)16(26)12(22)3-6-20/h10-17,19-26H,1-9H2/t10-,11+,12+,13-,14-,15-,16-/m0/s1.
What are the key properties of (3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol?
(3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol has a molecular weight of 382.45 g/mol, XLogP of -4.42, 13 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol is sourced from PubChem (CID 134560586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).