N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide

C20H39N5O9S — CID 90453081

IUPACN-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2NS(C)(=O)=O)OC[C@]1(C)O
InChIInChI=1S/C20H39N5O9S/c1-20(28)8-31-19(14(27)17(20)24-2)34-16-12(25-35(3,29)30)6-11(23)15(13(16)26)33-18-10(22)5-4-9(7-21)32-18/h4,10-19,24-28H,5-8,21-23H2,1-3H3/t10-,11+,12-,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyYMZLOLIFCOUGLA-CPIRLDNISA-N
MW525.63 g/mol
LogP-4.26
Rot. Bonds8

About N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide

N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide (PubChem CID 90453081) has the molecular formula C20H39N5O9S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide
PubChem CID90453081
Molecular FormulaC20H39N5O9S
Molecular Weight525.63 g/mol
Exact Mass525.25
IUPAC NameN-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2NS(C)(=O)=O)OC[C@]1(C)O
InChIInChI=1S/C20H39N5O9S/c1-20(28)8-31-19(14(27)17(20)24-2)34-16-12(25-35(3,29)30)6-11(23)15(13(16)26)33-18-10(22)5-4-9(7-21)32-18/h4,10-19,24-28H,5-8,21-23H2,1-3H3/t10-,11+,12-,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyYMZLOLIFCOUGLA-CPIRLDNISA-N
XLogP-4.26
TPSA233.87 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 5-4.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide?
The IUPAC name of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide (CID 90453081) is N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2NS(C)(=O)=O)OC[C@]1(C)O.
What is the InChIKey of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide?
The InChIKey is YMZLOLIFCOUGLA-CPIRLDNISA-N. The full InChI is InChI=1S/C20H39N5O9S/c1-20(28)8-31-19(14(27)17(20)24-2)34-16-12(25-35(3,29)30)6-11(23)15(13(16)26)33-18-10(22)5-4-9(7-21)32-18/h4,10-19,24-28H,5-8,21-23H2,1-3H3/t10-,11+,12-,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1.
What are the key properties of N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide?
N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide has a molecular weight of 525.63 g/mol, XLogP of -4.26, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]methanesulfonamide is sourced from PubChem (CID 90453081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).