(2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide

C36H55N9O6 — CID 143774502

About (2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide

(2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide (PubChem CID 143774502) has the molecular formula C36H55N9O6 and a molecular weight of 709.89 g/mol. Its IUPAC name is (2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide
• PubChem CID: 143774502
• Molecular Formula: C36H55N9O6
• Molecular Weight: 709.89 g/mol
• Exact Mass: 709.43
• IUPAC Name: (2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide
• SMILES: CCC(NC(=O)CNC(=O)C(CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NC(Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C36H55N9O6/c1-2-27(35(50)44-29(18-10-12-20-38)36(51)45-30(32(40)47)22-25-15-7-4-8-16-25)42-31(46)23-41-34(49)28(17-9-11-19-37)43-33(48)26(39)21-24-13-5-3-6-14-24/h3-8,13-16,26-30H,2,9-12,17-23,37-39H2,1H3,(H2,40,47)(H,41,49)(H,42,46)(H,43,48)(H,44,50)(H,45,51)/t26-,27?,28?,29-,30?/m0/s1
• InChIKey: CEMGBSYSLXLPFC-MWSCJVGCSA-N
• XLogP: -0.99
• TPSA: 266.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.89
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide?

The IUPAC name of (2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide (CID 143774502) is (2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide?

The canonical SMILES for (2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide is CCC(NC(=O)CNC(=O)C(CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NC(Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide?

The InChIKey is CEMGBSYSLXLPFC-MWSCJVGCSA-N. The full InChI is InChI=1S/C36H55N9O6/c1-2-27(35(50)44-29(18-10-12-20-38)36(51)45-30(32(40)47)22-25-15-7-4-8-16-25)42-31(46)23-41-34(49)28(17-9-11-19-37)43-33(48)26(39)21-24-13-5-3-6-14-24/h3-8,13-16,26-30H,2,9-12,17-23,37-39H2,1H3,(H2,40,47)(H,41,49)(H,42,46)(H,43,48)(H,44,50)(H,45,51)/t26-,27?,28?,29-,30?/m0/s1.

What are the key properties of (2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide?

(2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide has a molecular weight of 709.89 g/mol, XLogP of -0.99, 24 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide is sourced from PubChem (CID 143774502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).