(4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid

C27H47N5O15 — CID 54533164

About (4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid

(4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 54533164) has the molecular formula C27H47N5O15 and a molecular weight of 681.69 g/mol. Its IUPAC name is (4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 54533164
• Molecular Formula: C27H47N5O15
• Molecular Weight: 681.69 g/mol
• Exact Mass: 681.31
• IUPAC Name: (4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)O)C(N)=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/C27H47N5O15/c1-10(7-32(25(42)11(2)28)14(24(29)41)5-6-17(37)38)44-23-19(31-13(4)36)26(43)45-16(9-34)22(23)47-27-18(30-12(3)35)21(40)20(39)15(8-33)46-27/h10-11,14-16,18-23,26-27,33-34,39-40,43H,5-9,28H2,1-4H3,(H2,29,41)(H,30,35)(H,31,36)(H,37,38)/t10?,11-,14+,15+,16+,18+,19+,20+,21+,22+,23+,26-,27-/m0/s1
• InChIKey: YXYHSAMJKWIVDK-KYHJFNOTSA-N
• XLogP: -5.80
• TPSA: 322.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.69
LogP ≤ 5	-5.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid (CID 54533164) is (4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)O)C(N)=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 (4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is YXYHSAMJKWIVDK-KYHJFNOTSA-N. The full InChI is InChI=1S/C27H47N5O15/c1-10(7-32(25(42)11(2)28)14(24(29)41)5-6-17(37)38)44-23-19(31-13(4)36)26(43)45-16(9-34)22(23)47-27-18(30-12(3)35)21(40)20(39)15(8-33)46-27/h10-11,14-16,18-23,26-27,33-34,39-40,43H,5-9,28H2,1-4H3,(H2,29,41)(H,30,35)(H,31,36)(H,37,38)/t10?,11-,14+,15+,16+,18+,19+,20+,21+,22+,23+,26-,27-/m0/s1.

What are the key properties of (4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?

(4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 681.69 g/mol, XLogP of -5.80, 16 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[2-[(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]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 54533164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).