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

C17H29N3O10 — CID 91803380

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

(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 91803380) has the molecular formula C17H29N3O10 and a molecular weight of 435.43 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 91803380
• Molecular Formula: C17H29N3O10
• Molecular Weight: 435.43 g/mol
• Exact Mass: 435.19
• IUPAC Name: (4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(=O)N[C@@H](C)C(=O)N[C@@H](C=O)CCC(=O)O
• InChI: InChI=1S/C17H29N3O10/c1-7(15(26)20-9(5-21)3-4-11(23)24)19-16(27)8(2)29-14-12(18)17(28)30-10(6-22)13(14)25/h5,7-10,12-14,17,22,25,28H,3-4,6,18H2,1-2H3,(H,19,27)(H,20,26)(H,23,24)/t7-,8?,9+,10+,12+,13+,14+,17-/m0/s1
• InChIKey: NPORSGYVQKUTRN-ABRCDPJPSA-N
• XLogP: -3.79
• TPSA: 217.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.43
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid (CID 91803380) is (4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is NPORSGYVQKUTRN-ABRCDPJPSA-N. The full InChI is InChI=1S/C17H29N3O10/c1-7(15(26)20-9(5-21)3-4-11(23)24)19-16(27)8(2)29-14-12(18)17(28)30-10(6-22)13(14)25/h5,7-10,12-14,17,22,25,28H,3-4,6,18H2,1-2H3,(H,19,27)(H,20,26)(H,23,24)/t7-,8?,9+,10+,12+,13+,14+,17-/m0/s1.

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

(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 435.43 g/mol, XLogP of -3.79, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91803380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).