(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid

C19H32N4O12 — CID 58753378

About (4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid

(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 58753378) has the molecular formula C19H32N4O12 and a molecular weight of 508.48 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 58753378
• Molecular Formula: C19H32N4O12
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.20
• IUPAC Name: (4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H](O)[C@@H](CO)O[C@@H]1O
• InChI: InChI=1S/C19H32N4O12/c1-7(34-15-13(21-8(2)26)19(33)35-11(6-25)14(15)29)17(31)23-10(5-24)18(32)22-9(16(20)30)3-4-12(27)28/h7,9-11,13-15,19,24-25,29,33H,3-6H2,1-2H3,(H2,20,30)(H,21,26)(H,22,32)(H,23,31)(H,27,28)/t7-,9+,10-,11+,13+,14+,15+,19-/m0/s1
• InChIKey: NXXHFXPXJWNSGW-KQWCIHLDSA-N
• XLogP: -5.35
• TPSA: 267.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	-5.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid (CID 58753378) is (4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid.

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

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

What is the InChIKey of (4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is NXXHFXPXJWNSGW-KQWCIHLDSA-N. The full InChI is InChI=1S/C19H32N4O12/c1-7(34-15-13(21-8(2)26)19(33)35-11(6-25)14(15)29)17(31)23-10(5-24)18(32)22-9(16(20)30)3-4-12(27)28/h7,9-11,13-15,19,24-25,29,33H,3-6H2,1-2H3,(H2,20,30)(H,21,26)(H,22,32)(H,23,31)(H,27,28)/t7-,9+,10-,11+,13+,14+,15+,19-/m0/s1.

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

(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 508.48 g/mol, XLogP of -5.35, 13 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 58753378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).