3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

C26H42N4O9 — CID 102303227

About 3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 102303227) has the molecular formula C26H42N4O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is 3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 102303227
• Molecular Formula: C26H42N4O9
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.30
• IUPAC Name: 3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)O)c1ccccc1
• InChI: InChI=1S/C26H42N4O9/c1-13(2)10-17(29-25(38)20(27)14(3)4)24(37)30-18(12-31)21(34)22(35)23(36)26(39)28-16(11-19(32)33)15-8-6-5-7-9-15/h5-9,13-14,16-18,20-23,31,34-36H,10-12,27H2,1-4H3,(H,28,39)(H,29,38)(H,30,37)(H,32,33)/t16?,17-,18?,20-,21?,22?,23?/m0/s1
• InChIKey: RQPIUFLNFUDVAY-RYHADBJKSA-N
• XLogP: -1.61
• TPSA: 231.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (CID 102303227) is 3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)O)c1ccccc1.

What is the InChIKey of 3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is RQPIUFLNFUDVAY-RYHADBJKSA-N. The full InChI is InChI=1S/C26H42N4O9/c1-13(2)10-17(29-25(38)20(27)14(3)4)24(37)30-18(12-31)21(34)22(35)23(36)26(39)28-16(11-19(32)33)15-8-6-5-7-9-15/h5-9,13-14,16-18,20-23,31,34-36H,10-12,27H2,1-4H3,(H,28,39)(H,29,38)(H,30,37)(H,32,33)/t16?,17-,18?,20-,21?,22?,23?/m0/s1.

What are the key properties of 3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?

3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 554.64 g/mol, XLogP of -1.61, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 102303227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).