(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide

C26H53N7O9 — CID 129288559

About (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide (PubChem CID 129288559) has the molecular formula C26H53N7O9 and a molecular weight of 607.75 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide
• PubChem CID: 129288559
• Molecular Formula: C26H53N7O9
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.39
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide
• SMILES: CN[C@@H](C)[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(CN)=CC[C@H]2NCCCN)[C@@H](N)C[C@H]1NC(=O)[C@@H](O)CCN
• InChI: InChI=1S/C26H53N7O9/c1-14(31-2)20(36)26(39-11-10-34)42-23-18(33-24(38)19(35)6-8-28)12-16(30)22(21(23)37)41-25-17(32-9-3-7-27)5-4-15(13-29)40-25/h4,14,16-23,25-26,31-32,34-37H,3,5-13,27-30H2,1-2H3,(H,33,38)/t14-,16-,17+,18+,19-,20+,21-,22+,23-,25+,26+/m0/s1
• InChIKey: YHFXHYGAXFZTFZ-ZYVWGCLFSA-N
• XLogP: -4.76
• TPSA: 275.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	-4.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide (CID 129288559) is (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide is CN[C@@H](C)[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(CN)=CC[C@H]2NCCCN)[C@@H](N)C[C@H]1NC(=O)[C@@H](O)CCN.

What is the InChIKey of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide?

The InChIKey is YHFXHYGAXFZTFZ-ZYVWGCLFSA-N. The full InChI is InChI=1S/C26H53N7O9/c1-14(31-2)20(36)26(39-11-10-34)42-23-18(33-24(38)19(35)6-8-28)12-16(30)22(21(23)37)41-25-17(32-9-3-7-27)5-4-15(13-29)40-25/h4,14,16-23,25-26,31-32,34-37H,3,5-13,27-30H2,1-2H3,(H,33,38)/t14-,16-,17+,18+,19-,20+,21-,22+,23-,25+,26+/m0/s1.

What are the key properties of (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide has a molecular weight of 607.75 g/mol, XLogP of -4.76, 19 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R,3S)-2-hydroxy-1-(2-hydroxyethoxy)-3-(methylamino)butoxy]cyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 129288559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).