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

C26H28N6O5 — CID 71404258

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

(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 71404258) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 71404258
• Molecular Formula: C26H28N6O5
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.21
• IUPAC Name: (2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H28N6O5/c27-19(9-15-11-28-20-7-3-1-5-17(15)20)25(35)31-13-23(33)30-14-24(34)32-22(26(36)37)10-16-12-29-21-8-4-2-6-18(16)21/h1-8,11-12,19,22,28-29H,9-10,13-14,27H2,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/t19-,22-/m0/s1
• InChIKey: DXEPVRDSZNNCBX-UGKGYDQZSA-N
• XLogP: 0.56
• TPSA: 182.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 71404258) is (2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is DXEPVRDSZNNCBX-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H28N6O5/c27-19(9-15-11-28-20-7-3-1-5-17(15)20)25(35)31-13-23(33)30-14-24(34)32-22(26(36)37)10-16-12-29-21-8-4-2-6-18(16)21/h1-8,11-12,19,22,28-29H,9-10,13-14,27H2,(H,30,33)(H,31,35)(H,32,34)(H,36,37)/t19-,22-/m0/s1.

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

(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 504.55 g/mol, XLogP of 0.56, 11 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 71404258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).