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

C30H60N8O15 — CID 70957403

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

(3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(3-aminopropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide (PubChem CID 70957403) has the molecular formula C30H60N8O15 and a molecular weight of 772.85 g/mol. Its IUPAC name is (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(3-aminopropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide.

Molecular Properties

• Compound Name: (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(3-aminopropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
• PubChem CID: 70957403
• Molecular Formula: C30H60N8O15
• Molecular Weight: 772.85 g/mol
• Exact Mass: 772.42
• IUPAC Name: (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(3-aminopropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
• SMILES: NCCCNC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](NC(=O)C(O)[C@H](O)CN)C[C@@H]2N)[C@H](N)C[C@@H]1O
• InChI: InChI=1S/C30H60N8O15/c31-2-1-3-37-8-16-13(40)5-11(35)28(49-16)51-24-10(34)4-12(38-27(47)20(43)14(41)6-32)19(42)26(24)53-30-23(46)25(17(9-39)50-30)52-29-18(36)22(45)21(44)15(7-33)48-29/h10-26,28-30,37,39-46H,1-9,31-36H2,(H,38,47)/t10-,11+,12+,13-,14+,15-,16+,17+,18+,19-,20?,21+,22+,23+,24+,25+,26+,28+,29+,30-/m0/s1
• InChIKey: LQJXASZABOSKGJ-YLCQBJNASA-N
• XLogP: -10.05
• TPSA: 414.47 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.85
LogP ≤ 5	-10.05
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(3-aminopropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide (CID 70957403) is (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(3-aminopropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide.

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

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

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

The InChIKey is LQJXASZABOSKGJ-YLCQBJNASA-N. The full InChI is InChI=1S/C30H60N8O15/c31-2-1-3-37-8-16-13(40)5-11(35)28(49-16)51-24-10(34)4-12(38-27(47)20(43)14(41)6-32)19(42)26(24)53-30-23(46)25(17(9-39)50-30)52-29-18(36)22(45)21(44)15(7-33)48-29/h10-26,28-30,37,39-46H,1-9,31-36H2,(H,38,47)/t10-,11+,12+,13-,14+,15-,16+,17+,18+,19-,20?,21+,22+,23+,24+,25+,26+,28+,29+,30-/m0/s1.

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

(3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(3-aminopropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide has a molecular weight of 772.85 g/mol, XLogP of -10.05, 17 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(3-aminopropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide is sourced from PubChem (CID 70957403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).