(2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid

C33H45N3O7 — CID 11664347

About (2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid (PubChem CID 11664347) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid
• PubChem CID: 11664347
• Molecular Formula: C33H45N3O7
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.33
• IUPAC Name: (2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid
• SMILES: CCCCC[C@H](CC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC
• InChI: InChI=1S/C33H45N3O7/c1-5-7-9-14-26(43-33(42)29(34)21(3)6-2)20-28(37)36-27(31(39)35-22(4)32(40)41)19-23-15-17-25(18-16-23)30(38)24-12-10-8-11-13-24/h8,10-13,15-18,21-22,26-27,29H,5-7,9,14,19-20,34H2,1-4H3,(H,35,39)(H,36,37)(H,40,41)/t21-,22-,26+,27-,29+/m0/s1
• InChIKey: UMXOPMDJLQYIDJ-QQSAWJEBSA-N
• XLogP: 3.79
• TPSA: 164.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid (CID 11664347) is (2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid is CCCCC[C@H](CC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O)OC(=O)[C@H](N)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid?

The InChIKey is UMXOPMDJLQYIDJ-QQSAWJEBSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-5-7-9-14-26(43-33(42)29(34)21(3)6-2)20-28(37)36-27(31(39)35-22(4)32(40)41)19-23-15-17-25(18-16-23)30(38)24-12-10-8-11-13-24/h8,10-13,15-18,21-22,26-27,29H,5-7,9,14,19-20,34H2,1-4H3,(H,35,39)(H,36,37)(H,40,41)/t21-,22-,26+,27-,29+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 595.74 g/mol, XLogP of 3.79, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(3R)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxyoctanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 11664347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).