4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide

C25H51N7O12 — CID 67891843

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

4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide (PubChem CID 67891843) has the molecular formula C25H51N7O12 and a molecular weight of 641.72 g/mol. Its IUPAC name is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide
• PubChem CID: 67891843
• Molecular Formula: C25H51N7O12
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.36
• IUPAC Name: 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide
• SMILES: NCCCN[C@@H]1C[C@H](O)[C@@H](CN)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](NC(=O)C(O)C(O)CN)C[C@@H]1N
• InChI: InChI=1S/C25H51N7O12/c26-2-1-3-31-11-5-12(34)14(7-28)41-24(11)43-21-9(29)4-10(32-23(40)17(36)13(35)6-27)22(20(21)39)44-25-19(38)16(30)18(37)15(8-33)42-25/h9-22,24-25,31,33-39H,1-8,26-30H2,(H,32,40)/t9-,10+,11+,12-,13?,14+,15+,16-,17?,18+,19+,20-,21+,22-,24+,25+/m0/s1
• InChIKey: AMDVNNPDPYHVPP-QJTRFTQJSA-N
• XLogP: -8.48
• TPSA: 349.76 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	-8.48
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide (CID 67891843) is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide.

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

The canonical SMILES for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide is NCCCN[C@@H]1C[C@H](O)[C@@H](CN)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](NC(=O)C(O)C(O)CN)C[C@@H]1N.

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

The InChIKey is AMDVNNPDPYHVPP-QJTRFTQJSA-N. The full InChI is InChI=1S/C25H51N7O12/c26-2-1-3-31-11-5-12(34)14(7-28)41-24(11)43-21-9(29)4-10(32-23(40)17(36)13(35)6-27)22(20(21)39)44-25-19(38)16(30)18(37)15(8-33)42-25/h9-22,24-25,31,33-39H,1-8,26-30H2,(H,32,40)/t9-,10+,11+,12-,13?,14+,15+,16-,17?,18+,19+,20-,21+,22-,24+,25+/m0/s1.

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

4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide has a molecular weight of 641.72 g/mol, XLogP of -8.48, 14 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide is sourced from PubChem (CID 67891843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).