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

C21H45N7O8 — CID 10142905

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

(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 10142905) has the molecular formula C21H45N7O8 and a molecular weight of 523.63 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 10142905
• Molecular Formula: C21H45N7O8
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.33
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@@H](O)CCN
• InChI: InChI=1S/C21H45N7O8/c22-3-1-5-27-6-7-34-19-11(28-20(33)12(29)2-4-23)8-10(25)18(17(19)32)36-21-14(26)16(31)15(30)13(9-24)35-21/h10-19,21,27,29-32H,1-9,22-26H2,(H,28,33)/t10-,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+/m0/s1
• InChIKey: IOOQDMDPEUJNKK-UUOPOYJDSA-N
• XLogP: -6.29
• TPSA: 279.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	-6.29
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,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 10142905) is (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

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

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

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

The InChIKey is IOOQDMDPEUJNKK-UUOPOYJDSA-N. The full InChI is InChI=1S/C21H45N7O8/c22-3-1-5-27-6-7-34-19-11(28-20(33)12(29)2-4-23)8-10(25)18(17(19)32)36-21-14(26)16(31)15(30)13(9-24)35-21/h10-19,21,27,29-32H,1-9,22-26H2,(H,28,33)/t10-,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+/m0/s1.

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

(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 523.63 g/mol, XLogP of -6.29, 14 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,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 10142905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).