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

C37H59N7O20 — CID 50918844

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

(2S,6R)-6-[[(4S)-4-[[(2R)-2-[[(2R)-2-[[(1S,2R,3S,4S,5S)-4-acetamido-2-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid (PubChem CID 50918844) has the molecular formula C37H59N7O20 and a molecular weight of 921.91 g/mol. Its IUPAC name is (2S,6R)-6-[[(4S)-4-[[(2R)-2-[[(2R)-2-[[(1S,2R,3S,4S,5S)-4-acetamido-2-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: (2S,6R)-6-[[(4S)-4-[[(2R)-2-[[(2R)-2-[[(1S,2R,3S,4S,5S)-4-acetamido-2-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid
• PubChem CID: 50918844
• Molecular Formula: C37H59N7O20
• Molecular Weight: 921.91 g/mol
• Exact Mass: 921.38
• IUPAC Name: (2S,6R)-6-[[(4S)-4-[[(2R)-2-[[(2R)-2-[[(1S,2R,3S,4S,5S)-4-acetamido-2-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O[C@@H]2[C@@H](O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)N[C@H](CCC[C@H](N)C(=O)O)C(=O)N[C@@H](C)C(=O)O)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(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)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(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15-,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m1/s1
• InChIKey: UPFMKPIBAIPLHT-QDXVNZTPSA-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 (2S,6R)-6-[[(4S)-4-[[(2R)-2-[[(2R)-2-[[(1S,2R,3S,4S,5S)-4-acetamido-2-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid?

The IUPAC name of (2S,6R)-6-[[(4S)-4-[[(2R)-2-[[(2R)-2-[[(1S,2R,3S,4S,5S)-4-acetamido-2-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid (CID 50918844) is (2S,6R)-6-[[(4S)-4-[[(2R)-2-[[(2R)-2-[[(1S,2R,3S,4S,5S)-4-acetamido-2-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid.

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

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

The InChIKey is UPFMKPIBAIPLHT-QDXVNZTPSA-N. The full InChI is InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)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(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15-,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m1/s1.

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

(2S,6R)-6-[[(4S)-4-[[(2R)-2-[[(2R)-2-[[(1S,2R,3S,4S,5S)-4-acetamido-2-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1S)-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 (2S,6R)-6-[[(4S)-4-[[(2R)-2-[[(2R)-2-[[(1S,2R,3S,4S,5S)-4-acetamido-2-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 50918844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).