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

C25H51N7O10 — CID 71178431

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

(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3-hydroxypropylamino)cyclohexyl]-2-hydroxybutanamide (PubChem CID 71178431) has the molecular formula C25H51N7O10 and a molecular weight of 609.72 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3-hydroxypropylamino)cyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3-hydroxypropylamino)cyclohexyl]-2-hydroxybutanamide
• PubChem CID: 71178431
• Molecular Formula: C25H51N7O10
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.37
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3-hydroxypropylamino)cyclohexyl]-2-hydroxybutanamide
• SMILES: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CCC2N)C(NCCCO)[C@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](N)C1O
• InChI: InChI=1S/C25H51N7O10/c26-5-4-15(35)23(38)32-14-8-13(29)21(41-24-12(28)3-2-11(9-27)39-24)18(31-6-1-7-33)22(14)42-25-20(37)17(30)19(36)16(10-34)40-25/h11-22,24-25,31,33-37H,1-10,26-30H2,(H,32,38)/t11-,12?,13-,14+,15-,16?,17-,18?,19+,20?,21?,22-,24+,25+/m0/s1
• InChIKey: AXFKEYKCYBGKTG-VMZVRJEUSA-N
• XLogP: -6.42
• TPSA: 309.30 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	-6.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3-hydroxypropylamino)cyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3-hydroxypropylamino)cyclohexyl]-2-hydroxybutanamide (CID 71178431) is (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3-hydroxypropylamino)cyclohexyl]-2-hydroxybutanamide.

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

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3-hydroxypropylamino)cyclohexyl]-2-hydroxybutanamide is NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CN)CCC2N)C(NCCCO)[C@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](N)C1O.

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

The InChIKey is AXFKEYKCYBGKTG-VMZVRJEUSA-N. The full InChI is InChI=1S/C25H51N7O10/c26-5-4-15(35)23(38)32-14-8-13(29)21(41-24-12(28)3-2-11(9-27)39-24)18(31-6-1-7-33)22(14)42-25-20(37)17(30)19(36)16(10-34)40-25/h11-22,24-25,31,33-37H,1-10,26-30H2,(H,32,38)/t11-,12?,13-,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,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3-hydroxypropylamino)cyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3-hydroxypropylamino)cyclohexyl]-2-hydroxybutanamide has a molecular weight of 609.72 g/mol, XLogP of -6.42, 14 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3-hydroxypropylamino)cyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 71178431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).