(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C26H33N5O4 — CID 175706884

About (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 175706884) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 175706884
• Molecular Formula: C26H33N5O4
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.25
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H33N5O4/c27-13-7-6-12-22(30-24(32)20(28)14-17-8-2-1-3-9-17)25(33)31-23(26(34)35)15-18-16-29-21-11-5-4-10-19(18)21/h1-5,8-11,16,20,22-23,29H,6-7,12-15,27-28H2,(H,30,32)(H,31,33)(H,34,35)/t20-,22+,23+/m1/s1
• InChIKey: WZEWCHQHNCMBEN-PUHATCMVSA-N
• XLogP: 1.46
• TPSA: 163.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	1.46
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)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 175706884) is (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NCCCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is WZEWCHQHNCMBEN-PUHATCMVSA-N. The full InChI is InChI=1S/C26H33N5O4/c27-13-7-6-12-22(30-24(32)20(28)14-17-8-2-1-3-9-17)25(33)31-23(26(34)35)15-18-16-29-21-11-5-4-10-19(18)21/h1-5,8-11,16,20,22-23,29H,6-7,12-15,27-28H2,(H,30,32)(H,31,33)(H,34,35)/t20-,22+,23+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 479.58 g/mol, XLogP of 1.46, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 175706884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).