(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid

C26H39N5O9 — CID 11017210

About (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid (PubChem CID 11017210) has the molecular formula C26H39N5O9 and a molecular weight of 565.62 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 11017210
• Molecular Formula: C26H39N5O9
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.27
• IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid
• SMILES: Cc1ccc(OC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1
• InChI: InChI=1S/C26H39N5O9/c1-13(2)11-17(27)23(35)31-22(15(4)32)25(37)29-18(24(36)30-19(26(38)39)12-20(28)33)9-10-21(34)40-16-7-5-14(3)6-8-16/h5-8,13,15,17-19,22,32H,9-12,27H2,1-4H3,(H2,28,33)(H,29,37)(H,30,36)(H,31,35)(H,38,39)/t15-,17+,18+,19+,22+/m1/s1
• InChIKey: OTMKBYPZPFTFFS-BUOYGBHESA-N
• XLogP: -1.15
• TPSA: 240.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid (CID 11017210) is (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid is Cc1ccc(OC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1.

What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is OTMKBYPZPFTFFS-BUOYGBHESA-N. The full InChI is InChI=1S/C26H39N5O9/c1-13(2)11-17(27)23(35)31-22(15(4)32)25(37)29-18(24(36)30-19(26(38)39)12-20(28)33)9-10-21(34)40-16-7-5-14(3)6-8-16/h5-8,13,15,17-19,22,32H,9-12,27H2,1-4H3,(H2,28,33)(H,29,37)(H,30,36)(H,31,35)(H,38,39)/t15-,17+,18+,19+,22+/m1/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 565.62 g/mol, XLogP of -1.15, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(4-methylphenoxy)-5-oxopentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11017210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).