(2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide

C25H52N8O10 — CID 58919139

About (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 58919139) has the molecular formula C25H52N8O10 and a molecular weight of 624.74 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 58919139
• Molecular Formula: C25H52N8O10
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.38
• IUPAC Name: (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCCNCC1(O)C(O[C@@H]2OC(CN)CCC2N)[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCN)[C@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](N)C1O
• InChI: InChI=1S/C25H52N8O10/c26-4-3-15(35)22(38)33-14-7-13(30)20(42-23-12(29)2-1-11(8-28)40-23)25(39,10-32-6-5-27)21(14)43-24-19(37)17(31)18(36)16(9-34)41-24/h11-21,23-24,32,34-37,39H,1-10,26-31H2,(H,33,38)/t11?,12?,13-,14+,15-,16?,17-,18-,19?,20?,21+,23-,24-,25?/m0/s1
• InChIKey: QEJMYGIGUGYFPW-SOFHHGQCSA-N
• XLogP: -7.48
• TPSA: 335.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	-7.48
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 58919139) is (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide is NCCNCC1(O)C(O[C@@H]2OC(CN)CCC2N)[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCN)[C@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](N)C1O.

What is the InChIKey of (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is QEJMYGIGUGYFPW-SOFHHGQCSA-N. The full InChI is InChI=1S/C25H52N8O10/c26-4-3-15(35)22(38)33-14-7-13(30)20(42-23-12(29)2-1-11(8-28)40-23)25(39,10-32-6-5-27)21(14)43-24-19(37)17(31)18(36)16(9-34)41-24/h11-21,23-24,32,34-37,39H,1-10,26-31H2,(H,33,38)/t11?,12?,13-,14+,15-,16?,17-,18-,19?,20?,21+,23-,24-,25?/m0/s1.

What are the key properties of (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 624.74 g/mol, XLogP of -7.48, 14 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[(2S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2-aminoethylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 58919139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).