(2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide

C26H55N7O8 — CID 70864069

About (2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 70864069) has the molecular formula C26H55N7O8 and a molecular weight of 593.77 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 70864069
• Molecular Formula: C26H55N7O8
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.41
• IUPAC Name: (2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCCCCCCCCNCCOC1[C@@H](O)[C@H](O[C@H]2OC(CN)[C@@H](O)[C@H](O)C2N)C(N)C[C@H]1NC(=O)[C@@H](O)CCN
• InChI: InChI=1S/C26H55N7O8/c27-8-5-3-1-2-4-6-10-32-11-12-39-24-16(33-25(38)17(34)7-9-28)13-15(30)23(22(24)37)41-26-19(31)21(36)20(35)18(14-29)40-26/h15-24,26,32,34-37H,1-14,27-31H2,(H,33,38)/t15?,16-,17+,18?,19?,20-,21-,22+,23-,24?,26-/m1/s1
• InChIKey: QTYZUOCEUYKVQY-QTMZPPGWSA-N
• XLogP: -4.34
• TPSA: 279.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	-4.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 70864069) is (2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide is NCCCCCCCCNCCOC1[C@@H](O)[C@H](O[C@H]2OC(CN)[C@@H](O)[C@H](O)C2N)C(N)C[C@H]1NC(=O)[C@@H](O)CCN.

What is the InChIKey of (2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is QTYZUOCEUYKVQY-QTMZPPGWSA-N. The full InChI is InChI=1S/C26H55N7O8/c27-8-5-3-1-2-4-6-10-32-11-12-39-24-16(33-25(38)17(34)7-9-28)13-15(30)23(22(24)37)41-26-19(31)21(36)20(35)18(14-29)40-26/h15-24,26,32,34-37H,1-14,27-31H2,(H,33,38)/t15?,16-,17+,18?,19?,20-,21-,22+,23-,24?,26-/m1/s1.

What are the key properties of (2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 593.77 g/mol, XLogP of -4.34, 19 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,3R,4R)-5-amino-4-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(8-aminooctylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 70864069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).