(2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C19H36N4O10 — CID 89221627

About (2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

(2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 89221627) has the molecular formula C19H36N4O10 and a molecular weight of 480.52 g/mol. Its IUPAC name is (2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• PubChem CID: 89221627
• Molecular Formula: C19H36N4O10
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.24
• IUPAC Name: (2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• SMILES: COC(=O)C(CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C19H36N4O10/c1-33-19(32)11(7-2-4-8-20)23-16(28)10(21)6-3-5-9-22-17(29)14(26)12(24)13(25)15(27)18(30)31/h10-15,24-27H,2-9,20-21H2,1H3,(H,22,29)(H,23,28)(H,30,31)/t10-,11?,12+,13-,14-,15+/m0/s1
• InChIKey: IXIWSDQNJKWAIH-AWUJCIBFSA-N
• XLogP: -4.08
• TPSA: 254.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	-4.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

The IUPAC name of (2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 89221627) is (2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

What is the SMILES notation for (2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

The canonical SMILES for (2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is COC(=O)C(CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of (2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

The InChIKey is IXIWSDQNJKWAIH-AWUJCIBFSA-N. The full InChI is InChI=1S/C19H36N4O10/c1-33-19(32)11(7-2-4-8-20)23-16(28)10(21)6-3-5-9-22-17(29)14(26)12(24)13(25)15(27)18(30)31/h10-15,24-27H,2-9,20-21H2,1H3,(H,22,29)(H,23,28)(H,30,31)/t10-,11?,12+,13-,14-,15+/m0/s1.

What are the key properties of (2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?

(2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 480.52 g/mol, XLogP of -4.08, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-6-[[(5S)-5-amino-6-[(6-amino-1-methoxy-1-oxohexan-2-yl)amino]-6-oxohexyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 89221627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).