methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate

C29H39N9O5 — CID 155551017

About methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate

methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate (PubChem CID 155551017) has the molecular formula C29H39N9O5 and a molecular weight of 593.69 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate
• PubChem CID: 155551017
• Molecular Formula: C29H39N9O5
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.31
• IUPAC Name: methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate
• SMILES: COC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1
• InChI: InChI=1S/C29H39N9O5/c1-21(29(42)43-3)33-28(41)26(12-6-9-13-30-22(2)39)34-27(40)20-38-19-25(35-36-38)18-37(16-23-10-4-7-14-31-23)17-24-11-5-8-15-32-24/h4-5,7-8,10-11,14-15,19,21,26H,6,9,12-13,16-18,20H2,1-3H3,(H,30,39)(H,33,41)(H,34,40)/t21-,26+/m1/s1
• InChIKey: LYFNBWQTRGJGMW-RLWLMLJZSA-N
• XLogP: 0.74
• TPSA: 173.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate (CID 155551017) is methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate.

What is the SMILES notation for methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate?

The canonical SMILES for methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1.

What is the InChIKey of methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate?

The InChIKey is LYFNBWQTRGJGMW-RLWLMLJZSA-N. The full InChI is InChI=1S/C29H39N9O5/c1-21(29(42)43-3)33-28(41)26(12-6-9-13-30-22(2)39)34-27(40)20-38-19-25(35-36-38)18-37(16-23-10-4-7-14-31-23)17-24-11-5-8-15-32-24/h4-5,7-8,10-11,14-15,19,21,26H,6,9,12-13,16-18,20H2,1-3H3,(H,30,39)(H,33,41)(H,34,40)/t21-,26+/m1/s1.

What are the key properties of methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate?

methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate has a molecular weight of 593.69 g/mol, XLogP of 0.74, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate is sourced from PubChem (CID 155551017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).