(2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide

C22H41ClN6O9 — CID 58919135

About (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide (PubChem CID 58919135) has the molecular formula C22H41ClN6O9 and a molecular weight of 569.06 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide
• PubChem CID: 58919135
• Molecular Formula: C22H41ClN6O9
• Molecular Weight: 569.06 g/mol
• Exact Mass: 568.26
• IUPAC Name: (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide
• SMILES: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)C(O[C@@H]2OC(CN)C=CC2N)C(Cl)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](N)C1O
• InChI: InChI=1S/C22H41ClN6O9/c23-14-18(37-21-9(26)2-1-8(6-25)35-21)10(27)5-11(29-20(34)12(31)3-4-24)19(14)38-22-17(33)15(28)16(32)13(7-30)36-22/h1-2,8-19,21-22,30-33H,3-7,24-28H2,(H,29,34)/t8?,9?,10-,11+,12-,13?,14?,15-,16-,17?,18?,19+,21-,22-/m0/s1
• InChIKey: OHHAJSQCSPBRMG-ARWBSVPCSA-N
• XLogP: -5.38
• TPSA: 277.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.06
LogP ≤ 5	-5.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide (CID 58919135) is (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide.

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

The canonical SMILES for (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide is NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)C(O[C@@H]2OC(CN)C=CC2N)C(Cl)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](N)C1O.

What is the InChIKey of (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide?

The InChIKey is OHHAJSQCSPBRMG-ARWBSVPCSA-N. The full InChI is InChI=1S/C22H41ClN6O9/c23-14-18(37-21-9(26)2-1-8(6-25)35-21)10(27)5-11(29-20(34)12(31)3-4-24)19(14)38-22-17(33)15(28)16(32)13(7-30)36-22/h1-2,8-19,21-22,30-33H,3-7,24-28H2,(H,29,34)/t8?,9?,10-,11+,12-,13?,14?,15-,16-,17?,18?,19+,21-,22-/m0/s1.

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

(2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide has a molecular weight of 569.06 g/mol, XLogP of -5.38, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2R,5S)-5-amino-4-[[(2S)-3-amino-6-(aminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorocyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 58919135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).