(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide

C36H67N7O7S — CID 163727346

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide (PubChem CID 163727346) has the molecular formula C36H67N7O7S and a molecular weight of 742.04 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide
• PubChem CID: 163727346
• Molecular Formula: C36H67N7O7S
• Molecular Weight: 742.04 g/mol
• Exact Mass: 741.48
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide
• SMILES: CCCCC[C@H](NC(=O)[C@H](CCCCC)NC(=O)[C@H](CCCCC)NC(=O)[C@H](CCCCC)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O)C(N)=O
• InChI: InChI=1S/C36H67N7O7S/c1-7-11-15-19-26(31(37)45)40-33(47)28(21-17-13-9-3)42-35(49)29(22-18-14-10-4)43-34(48)27(20-16-12-8-2)41-32(46)24(5)38-36(50)30(23-51)39-25(6)44/h24,26-30,51H,7-23H2,1-6H3,(H2,37,45)(H,38,50)(H,39,44)(H,40,47)(H,41,46)(H,42,49)(H,43,48)/t24-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: KWSQYIQXVQFMQC-POPCVQDUSA-N
• XLogP: 2.67
• TPSA: 217.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.04
LogP ≤ 5	2.67
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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide (CID 163727346) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide is CCCCC[C@H](NC(=O)[C@H](CCCCC)NC(=O)[C@H](CCCCC)NC(=O)[C@H](CCCCC)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(C)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide?

The InChIKey is KWSQYIQXVQFMQC-POPCVQDUSA-N. The full InChI is InChI=1S/C36H67N7O7S/c1-7-11-15-19-26(31(37)45)40-33(47)28(21-17-13-9-3)42-35(49)29(22-18-14-10-4)43-34(48)27(20-16-12-8-2)41-32(46)24(5)38-36(50)30(23-51)39-25(6)44/h24,26-30,51H,7-23H2,1-6H3,(H2,37,45)(H,38,50)(H,39,44)(H,40,47)(H,41,46)(H,42,49)(H,43,48)/t24-,26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide has a molecular weight of 742.04 g/mol, XLogP of 2.67, 29 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide is sourced from PubChem (CID 163727346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).