(2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C39H66N8O20 — CID 11468766

About (2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11468766) has the molecular formula C39H66N8O20 and a molecular weight of 966.99 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 11468766
• Molecular Formula: C39H66N8O20
• Molecular Weight: 966.99 g/mol
• Exact Mass: 966.44
• IUPAC Name: (2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)CC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CN)C(=O)N[C@@H](C)C(=O)O)C(=O)O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@@H]1O
• InChI: InChI=1S/C39H66N8O20/c1-16(64-33-29(45-20(5)51)38(63)65-24(15-49)32(33)67-39-28(44-19(4)50)31(56)30(55)23(14-48)66-39)12-26(53)42-17(2)34(57)47-22(37(61)62)9-10-25(52)46-21(35(58)43-18(3)36(59)60)8-6-7-11-41-27(54)13-40/h16-18,21-24,28-33,38-39,48-49,55-56,63H,6-15,40H2,1-5H3,(H,41,54)(H,42,53)(H,43,58)(H,44,50)(H,45,51)(H,46,52)(H,47,57)(H,59,60)(H,61,62)/t16?,17-,18+,21+,22-,23-,24-,28-,29-,30-,31-,32-,33-,38+,39+/m1/s1
• InChIKey: GRKCMVSYPKHIQI-GTXAQSCUSA-N
• XLogP: -7.13
• TPSA: 442.39 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.99
LogP ≤ 5	-7.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 11468766) is (2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H]1[C@@H](OC(C)CC(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CN)C(=O)N[C@@H](C)C(=O)O)C(=O)O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@@H]1O.

What is the InChIKey of (2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GRKCMVSYPKHIQI-GTXAQSCUSA-N. The full InChI is InChI=1S/C39H66N8O20/c1-16(64-33-29(45-20(5)51)38(63)65-24(15-49)32(33)67-39-28(44-19(4)50)31(56)30(55)23(14-48)66-39)12-26(53)42-17(2)34(57)47-22(37(61)62)9-10-25(52)46-21(35(58)43-18(3)36(59)60)8-6-7-11-41-27(54)13-40/h16-18,21-24,28-33,38-39,48-49,55-56,63H,6-15,40H2,1-5H3,(H,41,54)(H,42,53)(H,43,58)(H,44,50)(H,45,51)(H,46,52)(H,47,57)(H,59,60)(H,61,62)/t16?,17-,18+,21+,22-,23-,24-,28-,29-,30-,31-,32-,33-,38+,39+/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

(2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 966.99 g/mol, XLogP of -7.13, 27 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxybutanoylamino]propanoyl]amino]-5-[[(2S)-6-[(2-aminoacetyl)amino]-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11468766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).