2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

C33H36N8O6 — CID 11814276

About 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 11814276) has the molecular formula C33H36N8O6 and a molecular weight of 640.70 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
• PubChem CID: 11814276
• Molecular Formula: C33H36N8O6
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.28
• IUPAC Name: 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
• SMILES: NC(Cn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)nn1)c1ccccc1
• InChI: InChI=1S/C33H36N8O6/c34-25(24-14-8-3-9-15-24)20-41-21-28(39-40-41)33(47)38-27(17-23-12-6-2-7-13-23)32(46)35-18-29(42)37-26(31(45)36-19-30(43)44)16-22-10-4-1-5-11-22/h1-15,21,25-27H,16-20,34H2,(H,35,46)(H,36,45)(H,37,42)(H,38,47)(H,43,44)/t25?,26-,27-/m0/s1
• InChIKey: DIXCCOMFDKEXCY-DCYPJBMNSA-N
• XLogP: 0.36
• TPSA: 210.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 11814276) is 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is NC(Cn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)nn1)c1ccccc1.

What is the InChIKey of 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The InChIKey is DIXCCOMFDKEXCY-DCYPJBMNSA-N. The full InChI is InChI=1S/C33H36N8O6/c34-25(24-14-8-3-9-15-24)20-41-21-28(39-40-41)33(47)38-27(17-23-12-6-2-7-13-23)32(46)35-18-29(42)37-26(31(45)36-19-30(43)44)16-22-10-4-1-5-11-22/h1-15,21,25-27H,16-20,34H2,(H,35,46)(H,36,45)(H,37,42)(H,38,47)(H,43,44)/t25?,26-,27-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 640.70 g/mol, XLogP of 0.36, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 11814276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).