(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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

C25H50N6O11 — CID 67891593

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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 67891593) has the molecular formula C25H50N6O11 and a molecular weight of 610.71 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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 67891593
• Molecular Formula: C25H50N6O11
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.35
• 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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CNCCCO)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
• InChI: InChI=1S/C25H50N6O11/c26-5-4-15(34)23(38)31-14-8-13(28)21(41-24-12(27)3-2-11(39-24)9-30-6-1-7-32)20(37)22(14)42-25-19(36)17(29)18(35)16(10-33)40-25/h11-22,24-25,30,32-37H,1-10,26-29H2,(H,31,38)/t11-,12+,13-,14+,15-,16+,17-,18+,19+,20-,21?,22-,24+,25+/m0/s1
• InChIKey: XBRYLMDBTSNZRH-PZCDTHFHSA-N
• XLogP: -6.39
• TPSA: 303.51 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	610.71
LogP ≤ 5	-6.39
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,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 67891593) 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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)C(O[C@H]2O[C@H](CNCCCO)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is XBRYLMDBTSNZRH-PZCDTHFHSA-N. The full InChI is InChI=1S/C25H50N6O11/c26-5-4-15(34)23(38)31-14-8-13(28)21(41-24-12(27)3-2-11(39-24)9-30-6-1-7-32)20(37)22(14)42-25-19(36)17(29)18(35)16(10-33)40-25/h11-22,24-25,30,32-37H,1-10,26-29H2,(H,31,38)/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,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 610.71 g/mol, XLogP of -6.39, 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,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 67891593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).