(2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid

C26H44N6O14 — CID 162976979

About (2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid

(2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid (PubChem CID 162976979) has the molecular formula C26H44N6O14 and a molecular weight of 664.67 g/mol. Its IUPAC name is (2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: (2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid
• PubChem CID: 162976979
• Molecular Formula: C26H44N6O14
• Molecular Weight: 664.67 g/mol
• Exact Mass: 664.29
• IUPAC Name: (2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid
• SMILES: CC(=O)N[C@@H]1[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(N)=O)C(=O)O)C(=O)O)[C@@H](O)[C@H](CO)O[C@@H]1O
• InChI: InChI=1S/C26H44N6O14/c1-10(29-23(39)11(2)45-20-18(30-12(3)34)26(44)46-16(9-33)19(20)36)22(38)32-15(25(42)43)7-8-17(35)31-14(24(40)41)6-4-5-13(27)21(28)37/h10-11,13-16,18-20,26,33,36,44H,4-9,27H2,1-3H3,(H2,28,37)(H,29,39)(H,30,34)(H,31,35)(H,32,38)(H,40,41)(H,42,43)/t10-,11+,13+,14-,15+,16-,18+,19-,20-,26-/m0/s1
• InChIKey: NZFXQRHFBLVEQA-FHUIXVHQSA-N
• XLogP: -5.26
• TPSA: 339.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.67
LogP ≤ 5	-5.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid?

The IUPAC name of (2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid (CID 162976979) is (2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid.

What is the SMILES notation for (2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid?

The canonical SMILES for (2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid is CC(=O)N[C@@H]1[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(N)=O)C(=O)O)C(=O)O)[C@@H](O)[C@H](CO)O[C@@H]1O.

What is the InChIKey of (2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid?

The InChIKey is NZFXQRHFBLVEQA-FHUIXVHQSA-N. The full InChI is InChI=1S/C26H44N6O14/c1-10(29-23(39)11(2)45-20-18(30-12(3)34)26(44)46-16(9-33)19(20)36)22(38)32-15(25(42)43)7-8-17(35)31-14(24(40)41)6-4-5-13(27)21(28)37/h10-11,13-16,18-20,26,33,36,44H,4-9,27H2,1-3H3,(H2,28,37)(H,29,39)(H,30,34)(H,31,35)(H,32,38)(H,40,41)(H,42,43)/t10-,11+,13+,14-,15+,16-,18+,19-,20-,26-/m0/s1.

What are the key properties of (2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid?

(2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid has a molecular weight of 664.67 g/mol, XLogP of -5.26, 19 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2S,3R,4S,5R,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6,7-diamino-7-oxoheptanoic acid is sourced from PubChem (CID 162976979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).