(2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid

C37H59N7O20 — CID 102483479

About (2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid

(2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid (PubChem CID 102483479) has the molecular formula C37H59N7O20 and a molecular weight of 921.91 g/mol. Its IUPAC name is (2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: (2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
• PubChem CID: 102483479
• Molecular Formula: C37H59N7O20
• Molecular Weight: 921.91 g/mol
• Exact Mass: 921.38
• IUPAC Name: (2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](OC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)O)[C@@H](NC(C)=O)[C@@H]3OC[C@H]2O3)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C37H59N7O20/c1-13(30(52)43-20(9-10-23(48)49)33(55)44-19(8-6-7-18(38)35(58)59)32(54)40-14(2)34(56)57)39-31(53)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(51)26(50)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,50-51H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,46)(H,42,47)(H,43,52)(H,44,55)(H,48,49)(H,56,57)(H,58,59)/t13-,14+,15?,18+,19-,20-,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1
• InChIKey: ZTOWCORYLXDAAW-NYTQIFJMSA-N
• XLogP: -6.14
• TPSA: 419.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.91
LogP ≤ 5	-6.14
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid?

The IUPAC name of (2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid (CID 102483479) is (2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid.

What is the SMILES notation for (2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid?

The canonical SMILES for (2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](OC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)O)[C@@H](NC(C)=O)[C@@H]3OC[C@H]2O3)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid?

The InChIKey is ZTOWCORYLXDAAW-NYTQIFJMSA-N. The full InChI is InChI=1S/C37H59N7O20/c1-13(30(52)43-20(9-10-23(48)49)33(55)44-19(8-6-7-18(38)35(58)59)32(54)40-14(2)34(56)57)39-31(53)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(51)26(50)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,50-51H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,46)(H,42,47)(H,43,52)(H,44,55)(H,48,49)(H,56,57)(H,58,59)/t13-,14+,15?,18+,19-,20-,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1.

What are the key properties of (2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid?

(2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid has a molecular weight of 921.91 g/mol, XLogP of -6.14, 24 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-6-[[(2S)-2-[[(2S)-2-[2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoylamino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 102483479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).