6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid

C28H41N7O7 — CID 143598411

About 6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid

6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 143598411) has the molecular formula C28H41N7O7 and a molecular weight of 587.68 g/mol. Its IUPAC name is 6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 143598411
• Molecular Formula: C28H41N7O7
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.31
• IUPAC Name: 6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: C#CC(=O)NC(CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C28H41N7O7/c1-2-23(36)33-20(12-6-8-14-29)26(39)31-18-25(38)35-22(16-19-10-4-3-5-11-19)27(40)32-17-24(37)34-21(28(41)42)13-7-9-15-30/h1,3-5,10-11,20-22H,6-9,12-18,29-30H2,(H,31,39)(H,32,40)(H,33,36)(H,34,37)(H,35,38)(H,41,42)/t20?,21?,22-/m0/s1
• InChIKey: KQNUMBDBEAXZEH-HRTMPFAESA-N
• XLogP: -2.11
• TPSA: 234.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid (CID 143598411) is 6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid is C#CC(=O)NC(CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is KQNUMBDBEAXZEH-HRTMPFAESA-N. The full InChI is InChI=1S/C28H41N7O7/c1-2-23(36)33-20(12-6-8-14-29)26(39)31-18-25(38)35-22(16-19-10-4-3-5-11-19)27(40)32-17-24(37)34-21(28(41)42)13-7-9-15-30/h1,3-5,10-11,20-22H,6-9,12-18,29-30H2,(H,31,39)(H,32,40)(H,33,36)(H,34,37)(H,35,38)(H,41,42)/t20?,21?,22-/m0/s1.

What are the key properties of 6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid?

6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 587.68 g/mol, XLogP of -2.11, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[(2S)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 143598411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).