(2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide

C33H41N5O4 — CID 70293680

About (2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide

(2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 70293680) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 70293680
• Molecular Formula: C33H41N5O4
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.32
• IUPAC Name: (2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(N)=O
• InChI: InChI=1S/C33H41N5O4/c1-23(39)36-20-10-9-15-29(31(35)40)37-32(41)30(22-24-11-5-3-6-12-24)38(2)33(42)28(34)21-25-16-18-27(19-17-25)26-13-7-4-8-14-26/h3-8,11-14,16-19,28-30H,9-10,15,20-22,34H2,1-2H3,(H2,35,40)(H,36,39)(H,37,41)/t28-,29+,30-/m1/s1
• InChIKey: NHDUFBIZOGEGHQ-DYIKCSJPSA-N
• XLogP: 2.57
• TPSA: 147.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide (CID 70293680) is (2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide is CC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(N)=O.

What is the InChIKey of (2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is NHDUFBIZOGEGHQ-DYIKCSJPSA-N. The full InChI is InChI=1S/C33H41N5O4/c1-23(39)36-20-10-9-15-29(31(35)40)37-32(41)30(22-24-11-5-3-6-12-24)38(2)33(42)28(34)21-25-16-18-27(19-17-25)26-13-7-4-8-14-26/h3-8,11-14,16-19,28-30H,9-10,15,20-22,34H2,1-2H3,(H2,35,40)(H,36,39)(H,37,41)/t28-,29+,30-/m1/s1.

What are the key properties of (2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide?

(2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 571.72 g/mol, XLogP of 2.57, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 70293680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).