(2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

C26H33N5O4 — CID 175892165

About (2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (PubChem CID 175892165) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 175892165
• Molecular Formula: C26H33N5O4
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.25
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNCc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H33N5O4/c27-13-7-6-12-22(26(34)35)31-25(33)23(14-19-16-29-21-11-5-4-10-20(19)21)30-24(32)17-28-15-18-8-2-1-3-9-18/h1-5,8-11,16,22-23,28-29H,6-7,12-15,17,27H2,(H,30,32)(H,31,33)(H,34,35)/t22-,23-/m0/s1
• InChIKey: OCXUCARESUFMFN-GOTSBHOMSA-N
• XLogP: 1.68
• TPSA: 149.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	1.68
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)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (CID 175892165) is (2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNCc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The InChIKey is OCXUCARESUFMFN-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H33N5O4/c27-13-7-6-12-22(26(34)35)31-25(33)23(14-19-16-29-21-11-5-4-10-20(19)21)30-24(32)17-28-15-18-8-2-1-3-9-18/h1-5,8-11,16,22-23,28-29H,6-7,12-15,17,27H2,(H,30,32)(H,31,33)(H,34,35)/t22-,23-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid has a molecular weight of 479.58 g/mol, XLogP of 1.68, 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)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 175892165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).