(2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid

C31H37N3O4 — CID 10436564

About (2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid

(2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid (PubChem CID 10436564) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
• PubChem CID: 10436564
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: (2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
• SMILES: C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCc1ccccc1)C(=O)Nc1ccccc1)C(=O)O
• InChI: InChI=1S/C31H37N3O4/c1-23(31(37)38)32-28(22-21-25-15-7-3-8-16-25)30(36)34-27(29(35)33-26-18-9-4-10-19-26)20-12-11-17-24-13-5-2-6-14-24/h2-10,13-16,18-19,23,27-28,32H,11-12,17,20-22H2,1H3,(H,33,35)(H,34,36)(H,37,38)/t23-,27+,28+/m1/s1
• InChIKey: CKHLKXZFRFZPPG-UIUQJESISA-N
• XLogP: 4.59
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid (CID 10436564) is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid is C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCc1ccccc1)C(=O)Nc1ccccc1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid?

The InChIKey is CKHLKXZFRFZPPG-UIUQJESISA-N. The full InChI is InChI=1S/C31H37N3O4/c1-23(31(37)38)32-28(22-21-25-15-7-3-8-16-25)30(36)34-27(29(35)33-26-18-9-4-10-19-26)20-12-11-17-24-13-5-2-6-14-24/h2-10,13-16,18-19,23,27-28,32H,11-12,17,20-22H2,1H3,(H,33,35)(H,34,36)(H,37,38)/t23-,27+,28+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid?

(2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid has a molecular weight of 515.65 g/mol, XLogP of 4.59, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid is sourced from PubChem (CID 10436564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).