(2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid

C25H41N5O15S — CID 101471531

About (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid

(2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid (PubChem CID 101471531) has the molecular formula C25H41N5O15S and a molecular weight of 683.69 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid
• PubChem CID: 101471531
• Molecular Formula: C25H41N5O15S
• Molecular Weight: 683.69 g/mol
• Exact Mass: 683.23
• IUPAC Name: (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C25H41N5O15S/c1-9(27-21(36)10(2)44-19-17(28-11(3)32)25(43)45-15(6-31)18(19)34)20(35)30-13(23(39)40)4-5-16(33)29-14(24(41)42)8-46-7-12(26)22(37)38/h9-10,12-15,17-19,25,31,34,43H,4-8,26H2,1-3H3,(H,27,36)(H,28,32)(H,29,33)(H,30,35)(H,37,38)(H,39,40)(H,41,42)/t9-,10?,12-,13+,14-,15+,17+,18+,19+,25?/m0/s1
• InChIKey: OSPUUERVTVKGCC-YBXNYFTESA-N
• XLogP: -5.10
• TPSA: 333.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.69
LogP ≤ 5	-5.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid (CID 101471531) is (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid is CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CSC[C@H](N)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid?

The InChIKey is OSPUUERVTVKGCC-YBXNYFTESA-N. The full InChI is InChI=1S/C25H41N5O15S/c1-9(27-21(36)10(2)44-19-17(28-11(3)32)25(43)45-15(6-31)18(19)34)20(35)30-13(23(39)40)4-5-16(33)29-14(24(41)42)8-46-7-12(26)22(37)38/h9-10,12-15,17-19,25,31,34,43H,4-8,26H2,1-3H3,(H,27,36)(H,28,32)(H,29,33)(H,30,35)(H,37,38)(H,39,40)(H,41,42)/t9-,10?,12-,13+,14-,15+,17+,18+,19+,25?/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid?

(2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid has a molecular weight of 683.69 g/mol, XLogP of -5.10, 19 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-[[(1R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1-carboxyethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101471531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).