2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide

C21H41N5O9S — CID 70832984

IUPAC2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide
SMILESC[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NS(=O)(=O)CCN)C[C@H](N)C(O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
InChIInChI=1S/C21H41N5O9S/c1-10-15(27)20(32-9-21(10,2)29)35-18-14(26-36(30,31)6-5-22)7-13(25)17(16(18)28)34-19-12(24)4-3-11(8-23)33-19/h3,10,12-20,26-29H,4-9,22-25H2,1-2H3/t10-,12-,13+,14-,15-,16+,17?,18+,19-,20-,21+/m1/s1
InChIKeyTZIFIFPQTJXALX-OXQIZJKOSA-N
MW539.65 g/mol
LogP-3.88
Rot. Bonds9

About 2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide

2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide (PubChem CID 70832984) has the molecular formula C21H41N5O9S and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide
PubChem CID70832984
Molecular FormulaC21H41N5O9S
Molecular Weight539.65 g/mol
Exact Mass539.26
IUPAC Name2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide
SMILESC[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NS(=O)(=O)CCN)C[C@H](N)C(O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
InChIInChI=1S/C21H41N5O9S/c1-10-15(27)20(32-9-21(10,2)29)35-18-14(26-36(30,31)6-5-22)7-13(25)17(16(18)28)34-19-12(24)4-3-11(8-23)33-19/h3,10,12-20,26-29H,4-9,22-25H2,1-2H3/t10-,12-,13+,14-,15-,16+,17?,18+,19-,20-,21+/m1/s1
InChIKeyTZIFIFPQTJXALX-OXQIZJKOSA-N
XLogP-3.88
TPSA247.86 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 5-3.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide?
The IUPAC name of 2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide (CID 70832984) is 2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide.
What is the SMILES notation for 2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide?
The canonical SMILES for 2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide is C[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NS(=O)(=O)CCN)C[C@H](N)C(O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.
What is the InChIKey of 2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide?
The InChIKey is TZIFIFPQTJXALX-OXQIZJKOSA-N. The full InChI is InChI=1S/C21H41N5O9S/c1-10-15(27)20(32-9-21(10,2)29)35-18-14(26-36(30,31)6-5-22)7-13(25)17(16(18)28)34-19-12(24)4-3-11(8-23)33-19/h3,10,12-20,26-29H,4-9,22-25H2,1-2H3/t10-,12-,13+,14-,15-,16+,17?,18+,19-,20-,21+/m1/s1.
What are the key properties of 2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide?
2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide has a molecular weight of 539.65 g/mol, XLogP of -3.88, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R,2S,3S,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-4,5-dimethyloxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide is sourced from PubChem (CID 70832984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).