(3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid

C26H43N5O16 — CID 10372414

About (3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid

(3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 10372414) has the molecular formula C26H43N5O16 and a molecular weight of 681.65 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid
• PubChem CID: 10372414
• Molecular Formula: C26H43N5O16
• Molecular Weight: 681.65 g/mol
• Exact Mass: 681.27
• IUPAC Name: (3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid
• SMILES: CC[C@H](NC(=O)CO[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C26H43N5O16/c1-4-11(24(42)31-12(23(27)41)5-16(37)38)30-15(36)8-44-22-18(29-10(3)35)25(43)45-14(7-33)21(22)47-26-17(28-9(2)34)20(40)19(39)13(6-32)46-26/h11-14,17-22,25-26,32-33,39-40,43H,4-8H2,1-3H3,(H2,27,41)(H,28,34)(H,29,35)(H,30,36)(H,31,42)(H,37,38)/t11-,12+,13+,14+,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1
• InChIKey: IEPBMYMLCXDQNU-JQTNAEJRSA-N
• XLogP: -6.75
• TPSA: 334.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.65
LogP ≤ 5	-6.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid?

The IUPAC name of (3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid (CID 10372414) is (3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid is CC[C@H](NC(=O)CO[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid?

The InChIKey is IEPBMYMLCXDQNU-JQTNAEJRSA-N. The full InChI is InChI=1S/C26H43N5O16/c1-4-11(24(42)31-12(23(27)41)5-16(37)38)30-15(36)8-44-22-18(29-10(3)35)25(43)45-14(7-33)21(22)47-26-17(28-9(2)34)20(40)19(39)13(6-32)46-26/h11-14,17-22,25-26,32-33,39-40,43H,4-8H2,1-3H3,(H2,27,41)(H,28,34)(H,29,35)(H,30,36)(H,31,42)(H,37,38)/t11-,12+,13+,14+,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1.

What are the key properties of (3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid?

(3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 681.65 g/mol, XLogP of -6.75, 16 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-[[2-[(2R,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]oxyacetyl]amino]butanoyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 10372414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).