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

C26H54N8O10 — CID 71173316

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

(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3-aminopropylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 71173316) has the molecular formula C26H54N8O10 and a molecular weight of 638.76 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3-aminopropylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3-aminopropylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 71173316
• Molecular Formula: C26H54N8O10
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.40
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3-aminopropylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCCCNCC1(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/C26H54N8O10/c27-5-1-7-33-11-26(40)21(43-24-13(30)3-2-12(9-29)41-24)14(31)8-15(34-23(39)16(36)4-6-28)22(26)44-25-20(38)18(32)19(37)17(10-35)42-25/h12-22,24-25,33,35-38,40H,1-11,27-32H2,(H,34,39)/t12?,13?,14-,15+,16-,17?,18-,19+,20?,21?,22-,24+,25+,26?/m0/s1
• InChIKey: VQKWUBUWTGVHOU-PFWOLISNSA-N
• XLogP: -7.09
• TPSA: 335.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	-7.09
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,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3-aminopropylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3-aminopropylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 71173316) is (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3-aminopropylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

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

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3-aminopropylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide is NCCCNCC1(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,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3-aminopropylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is VQKWUBUWTGVHOU-PFWOLISNSA-N. The full InChI is InChI=1S/C26H54N8O10/c27-5-1-7-33-11-26(40)21(43-24-13(30)3-2-12(9-29)41-24)14(31)8-15(34-23(39)16(36)4-6-28)22(26)44-25-20(38)18(32)19(37)17(10-35)42-25/h12-22,24-25,33,35-38,40H,1-11,27-32H2,(H,34,39)/t12?,13?,14-,15+,16-,17?,18-,19+,20?,21?,22-,24+,25+,26?/m0/s1.

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

(2S)-4-amino-N-[(1R,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3-aminopropylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 638.76 g/mol, XLogP of -7.09, 15 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,2S,5S)-5-amino-4-[(2R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2R,4S,5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3-aminopropylamino)methyl]-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 71173316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).