2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide

C31H60N8O14S — CID 70959538

IUPAC2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide
SMILESNCCS(=O)(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CNCC3(O)CCNCC3)=CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O
InChIInChI=1S/C31H60N8O14S/c32-5-8-54(46,47)39-17-9-16(35)25(51-28-15(34)2-1-14(48-28)11-38-13-31(45)3-6-37-7-4-31)27(21(17)41)53-30-24(44)26(19(12-40)50-30)52-29-20(36)23(43)22(42)18(10-33)49-29/h1,15-30,37-45H,2-13,32-36H2/t15-,16+,17-,18+,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1
InChIKeyFCNSUBKLJLRUGC-LZYAIYGASA-N
MW800.93 g/mol
LogP-8.05
Rot. Bonds16

About 2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide

2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide (PubChem CID 70959538) has the molecular formula C31H60N8O14S and a molecular weight of 800.93 g/mol. Its IUPAC name is 2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide.

Molecular Properties

Compound Name2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide
PubChem CID70959538
Molecular FormulaC31H60N8O14S
Molecular Weight800.93 g/mol
Exact Mass800.39
IUPAC Name2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide
SMILESNCCS(=O)(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CNCC3(O)CCNCC3)=CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O
InChIInChI=1S/C31H60N8O14S/c32-5-8-54(46,47)39-17-9-16(35)25(51-28-15(34)2-1-14(48-28)11-38-13-31(45)3-6-37-7-4-31)27(21(17)41)53-30-24(44)26(19(12-40)50-30)52-29-20(36)23(43)22(42)18(10-33)49-29/h1,15-30,37-45H,2-13,32-36H2/t15-,16+,17-,18+,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1
InChIKeyFCNSUBKLJLRUGC-LZYAIYGASA-N
XLogP-8.05
TPSA377.09 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.93
LogP ≤ 5-8.05
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Analyze 2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide?
The IUPAC name of 2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide (CID 70959538) is 2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide.
What is the SMILES notation for 2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide?
The canonical SMILES for 2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide is NCCS(=O)(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CNCC3(O)CCNCC3)=CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O.
What is the InChIKey of 2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide?
The InChIKey is FCNSUBKLJLRUGC-LZYAIYGASA-N. The full InChI is InChI=1S/C31H60N8O14S/c32-5-8-54(46,47)39-17-9-16(35)25(51-28-15(34)2-1-14(48-28)11-38-13-31(45)3-6-37-7-4-31)27(21(17)41)53-30-24(44)26(19(12-40)50-30)52-29-20(36)23(43)22(42)18(10-33)49-29/h1,15-30,37-45H,2-13,32-36H2/t15-,16+,17-,18+,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1.
What are the key properties of 2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide?
2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide has a molecular weight of 800.93 g/mol, XLogP of -8.05, 16 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]ethanesulfonamide is sourced from PubChem (CID 70959538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).