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

C25H51N7O12 — CID 67818784

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

(2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 67818784) has the molecular formula C25H51N7O12 and a molecular weight of 641.72 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 67818784
• Molecular Formula: C25H51N7O12
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.36
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCCCN[C@H]1[C@@H](OC2[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCN)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O[C@H](CN)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C25H51N7O12/c26-3-1-5-31-15-19(38)17(36)12(7-28)41-24(15)43-21-9(29)6-10(32-23(40)11(34)2-4-27)22(20(21)39)44-25-18(37)14(30)16(35)13(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: WUBFVPOHJREWRW-CSDZNMQWSA-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 (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 67818784) is (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide.

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

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is NCCCN[C@H]1[C@@H](OC2[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCN)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O[C@H](CN)[C@@H](O)[C@@H]1O.

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

The InChIKey is WUBFVPOHJREWRW-CSDZNMQWSA-N. The full InChI is InChI=1S/C25H51N7O12/c26-3-1-5-31-15-19(38)17(36)12(7-28)41-24(15)43-21-9(29)6-10(32-23(40)11(34)2-4-27)22(20(21)39)44-25-18(37)14(30)16(35)13(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 (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide 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 (2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 67818784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).