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

C24H48N6O10S — CID 71012157

IUPAC2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NS(=O)(=O)CCN)C[C@H](N)C(C3OC(CNCC(O)CO)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
InChIInChI=1S/C24H48N6O10S/c1-24(35)11-38-23(19(34)22(24)28-2)40-21-16(30-41(36,37)6-5-25)7-15(27)17(18(21)33)20-14(26)4-3-13(39-20)9-29-8-12(32)10-31/h3,12,14-23,28-35H,4-11,25-27H2,1-2H3/t12?,14-,15+,16-,17?,18+,19-,20?,21+,22-,23-,24+/m1/s1
InChIKeyAOJYUXRIDXYGPS-OPFUOGISSA-N
MW612.75 g/mol
LogP-5.67
Rot. Bonds13

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

2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide (PubChem CID 71012157) has the molecular formula C24H48N6O10S and a molecular weight of 612.75 g/mol. Its IUPAC name is 2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide
PubChem CID71012157
Molecular FormulaC24H48N6O10S
Molecular Weight612.75 g/mol
Exact Mass612.32
IUPAC Name2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NS(=O)(=O)CCN)C[C@H](N)C(C3OC(CNCC(O)CO)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
InChIInChI=1S/C24H48N6O10S/c1-24(35)11-38-23(19(34)22(24)28-2)40-21-16(30-41(36,37)6-5-25)7-15(27)17(18(21)33)20-14(26)4-3-13(39-20)9-29-8-12(32)10-31/h3,12,14-23,28-35H,4-11,25-27H2,1-2H3/t12?,14-,15+,16-,17?,18+,19-,20?,21+,22-,23-,24+/m1/s1
InChIKeyAOJYUXRIDXYGPS-OPFUOGISSA-N
XLogP-5.67
TPSA277.13 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 5-5.67
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze 2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-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-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide?
The IUPAC name of 2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide (CID 71012157) is 2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide.
What is the SMILES notation for 2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide?
The canonical SMILES for 2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NS(=O)(=O)CCN)C[C@H](N)C(C3OC(CNCC(O)CO)=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-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide?
The InChIKey is AOJYUXRIDXYGPS-OPFUOGISSA-N. The full InChI is InChI=1S/C24H48N6O10S/c1-24(35)11-38-23(19(34)22(24)28-2)40-21-16(30-41(36,37)6-5-25)7-15(27)17(18(21)33)20-14(26)4-3-13(39-20)9-29-8-12(32)10-31/h3,12,14-23,28-35H,4-11,25-27H2,1-2H3/t12?,14-,15+,16-,17?,18+,19-,20?,21+,22-,23-,24+/m1/s1.
What are the key properties of 2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide?
2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide has a molecular weight of 612.75 g/mol, XLogP of -5.67, 13 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]ethanesulfonamide is sourced from PubChem (CID 71012157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).