(2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide

C25H49N7O10S — CID 70899809

About (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide (PubChem CID 70899809) has the molecular formula C25H49N7O10S and a molecular weight of 639.77 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide
• PubChem CID: 70899809
• Molecular Formula: C25H49N7O10S
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.33
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)C(C3OC(CN)=CC[C@H]3NS(=O)(=O)CCN)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C25H49N7O10S/c1-25(37)11-40-24(19(35)22(25)30-2)42-21-15(31-23(36)16(33)5-6-26)9-13(29)17(18(21)34)20-14(4-3-12(10-28)41-20)32-43(38,39)8-7-27/h3,13-22,24,30,32-35,37H,4-11,26-29H2,1-2H3,(H,31,36)/t13-,14+,15+,16-,17?,18-,19+,20?,21-,22+,24+,25-/m0/s1
• InChIKey: LOHPJIJKFMKGMN-TZTHSWMWSA-N
• XLogP: -5.79
• TPSA: 299.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	-5.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide (CID 70899809) is (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)C(C3OC(CN)=CC[C@H]3NS(=O)(=O)CCN)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide?

The InChIKey is LOHPJIJKFMKGMN-TZTHSWMWSA-N. The full InChI is InChI=1S/C25H49N7O10S/c1-25(37)11-40-24(19(35)22(25)30-2)42-21-15(31-23(36)16(33)5-6-26)9-13(29)17(18(21)34)20-14(4-3-12(10-28)41-20)32-43(38,39)8-7-27/h3,13-22,24,30,32-35,37H,4-11,26-29H2,1-2H3,(H,31,36)/t13-,14+,15+,16-,17?,18-,19+,20?,21-,22+,24+,25-/m0/s1.

What are the key properties of (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide has a molecular weight of 639.77 g/mol, XLogP of -5.79, 13 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-(2-aminoethylsulfonylamino)-6-(aminomethyl)-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]-2-hydroxybutanamide is sourced from PubChem (CID 70899809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).