(2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C24H41N5O10 — CID 14629230

About (2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 14629230) has the molecular formula C24H41N5O10 and a molecular weight of 559.62 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 14629230
• Molecular Formula: C24H41N5O10
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.29
• IUPAC Name: (2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N2CCC[C@H]2C(N)=O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H41N5O10/c1-10(2)16(26-12(4)31)22(36)28-17(23(37)29-8-6-7-14(29)21(25)35)11(3)38-24-18(27-13(5)32)20(34)19(33)15(9-30)39-24/h10-11,14-20,24,30,33-34H,6-9H2,1-5H3,(H2,25,35)(H,26,31)(H,27,32)(H,28,36)/t11-,14+,15-,16+,17+,18-,19+,20-,24+/m1/s1
• InChIKey: LQEUEGKQKNMIIE-ULMQALEWSA-N
• XLogP: -3.54
• TPSA: 229.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 14629230) is (2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N2CCC[C@H]2C(N)=O)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is LQEUEGKQKNMIIE-ULMQALEWSA-N. The full InChI is InChI=1S/C24H41N5O10/c1-10(2)16(26-12(4)31)22(36)28-17(23(37)29-8-6-7-14(29)21(25)35)11(3)38-24-18(27-13(5)32)20(34)19(33)15(9-30)39-24/h10-11,14-20,24,30,33-34H,6-9H2,1-5H3,(H2,25,35)(H,26,31)(H,27,32)(H,28,36)/t11-,14+,15-,16+,17+,18-,19+,20-,24+/m1/s1.

What are the key properties of (2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 559.62 g/mol, XLogP of -3.54, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 14629230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).