(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide

C28H52FN7O13 — CID 70957893

IUPAC(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
SMILESCNCC1=CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](O)[C@H](F)CN)C[C@@H]2N)O1
InChIInChI=1S/C28H52FN7O13/c1-35-7-9-2-3-11(32)26(44-9)47-22-12(33)4-13(36-25(43)17(38)10(29)5-30)18(39)24(22)49-28-21(42)23(15(8-37)46-28)48-27-16(34)20(41)19(40)14(6-31)45-27/h2,10-24,26-28,35,37-42H,3-8,30-34H2,1H3,(H,36,43)/t10-,11-,12+,13-,14+,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,26-,27-,28+/m1/s1
InChIKeyMLYOCRQGOUZMRO-SLIHFYCYSA-N
MW713.76 g/mol
LogP-7.64
Rot. Bonds14

About (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide

(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide (PubChem CID 70957893) has the molecular formula C28H52FN7O13 and a molecular weight of 713.76 g/mol. Its IUPAC name is (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide.

Molecular Properties

Compound Name(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
PubChem CID70957893
Molecular FormulaC28H52FN7O13
Molecular Weight713.76 g/mol
Exact Mass713.36
IUPAC Name(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
SMILESCNCC1=CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](O)[C@H](F)CN)C[C@@H]2N)O1
InChIInChI=1S/C28H52FN7O13/c1-35-7-9-2-3-11(32)26(44-9)47-22-12(33)4-13(36-25(43)17(38)10(29)5-30)18(39)24(22)49-28-21(42)23(15(8-37)46-28)48-27-16(34)20(41)19(40)14(6-31)45-27/h2,10-24,26-28,35,37-42H,3-8,30-34H2,1H3,(H,36,43)/t10-,11-,12+,13-,14+,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,26-,27-,28+/m1/s1
InChIKeyMLYOCRQGOUZMRO-SLIHFYCYSA-N
XLogP-7.64
TPSA347.99 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.76
LogP ≤ 5-7.64
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Analyze (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide with MolForge

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Related Compounds

4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
CID 70957896
(3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
CID 70958016
(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
CID 70957998
N-[5-amino-3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxycyclohexyl]-3,3-difluoro-2-hydroxypropanamide
CID 123340517
(3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 70958039
(3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
CID 70847910
4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide;(3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
CID 160531546
(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
CID 51352022
(3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
CID 70957482
4-amino-N-[(2R,3R)-5-amino-4-[(3S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 23305069
(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-5-(4-amino-3-hydroxybutyl)-2-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol;(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol;2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone
CID 158605071
2-[(1S,2S,3R,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone
CID 161264182

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide?
The IUPAC name of (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide (CID 70957893) is (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide.
What is the SMILES notation for (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide?
The canonical SMILES for (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide is CNCC1=CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](O)[C@H](F)CN)C[C@@H]2N)O1.
What is the InChIKey of (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide?
The InChIKey is MLYOCRQGOUZMRO-SLIHFYCYSA-N. The full InChI is InChI=1S/C28H52FN7O13/c1-35-7-9-2-3-11(32)26(44-9)47-22-12(33)4-13(36-25(43)17(38)10(29)5-30)18(39)24(22)49-28-21(42)23(15(8-37)46-28)48-27-16(34)20(41)19(40)14(6-31)45-27/h2,10-24,26-28,35,37-42H,3-8,30-34H2,1H3,(H,36,43)/t10-,11-,12+,13-,14+,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,26-,27-,28+/m1/s1.
What are the key properties of (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide?
(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide has a molecular weight of 713.76 g/mol, XLogP of -7.64, 14 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide is sourced from PubChem (CID 70957893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).