(2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid

C25H35N5O4 — CID 44572321

About (2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 44572321) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid
• PubChem CID: 44572321
• Molecular Formula: C25H35N5O4
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.27
• IUPAC Name: (2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H35N5O4/c26-14-8-7-13-21(24(32)33)29-25(34)30-22(16-19-11-5-2-6-12-19)23(31)28-17-20(27)15-18-9-3-1-4-10-18/h1-6,9-12,20-22H,7-8,13-17,26-27H2,(H,28,31)(H,32,33)(H2,29,30,34)/t20-,21+,22+/m1/s1
• InChIKey: OJRGBKCOSZRYTE-FSSWDIPSSA-N
• XLogP: 1.17
• TPSA: 159.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	6
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-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid (CID 44572321) is (2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid is NCCCC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid?

The InChIKey is OJRGBKCOSZRYTE-FSSWDIPSSA-N. The full InChI is InChI=1S/C25H35N5O4/c26-14-8-7-13-21(24(32)33)29-25(34)30-22(16-19-11-5-2-6-12-19)23(31)28-17-20(27)15-18-9-3-1-4-10-18/h1-6,9-12,20-22H,7-8,13-17,26-27H2,(H,28,31)(H,32,33)(H2,29,30,34)/t20-,21+,22+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 469.59 g/mol, XLogP of 1.17, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 44572321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).