(2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid

C23H42N4O5S2 — CID 57411772

About (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid

(2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid (PubChem CID 57411772) has the molecular formula C23H42N4O5S2 and a molecular weight of 518.75 g/mol. Its IUPAC name is (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid
• PubChem CID: 57411772
• Molecular Formula: C23H42N4O5S2
• Molecular Weight: 518.75 g/mol
• Exact Mass: 518.26
• IUPAC Name: (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid
• SMILES: CC(C)(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCCS)C(=O)O
• InChI: InChI=1S/C23H42N4O5S2/c1-23(2,22(32)26-18(21(30)31)11-6-4-8-15-34)27-20(29)17(10-5-3-7-14-33)25-19(28)16-12-9-13-24-16/h16-18,24,33-34H,3-15H2,1-2H3,(H,25,28)(H,26,32)(H,27,29)(H,30,31)/t16-,17-,18-/m0/s1
• InChIKey: OCUOYMMVIVMVIQ-BZSNNMDCSA-N
• XLogP: 1.67
• TPSA: 136.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.75
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid?

The IUPAC name of (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid (CID 57411772) is (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid.

What is the SMILES notation for (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid?

The canonical SMILES for (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid is CC(C)(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCCS)C(=O)O.

What is the InChIKey of (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid?

The InChIKey is OCUOYMMVIVMVIQ-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H42N4O5S2/c1-23(2,22(32)26-18(21(30)31)11-6-4-8-15-34)27-20(29)17(10-5-3-7-14-33)25-19(28)16-12-9-13-24-16/h16-18,24,33-34H,3-15H2,1-2H3,(H,25,28)(H,26,32)(H,27,29)(H,30,31)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid?

(2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid has a molecular weight of 518.75 g/mol, XLogP of 1.67, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-7-sulfanylheptanoyl]amino]propanoyl]amino]-7-sulfanylheptanoic acid is sourced from PubChem (CID 57411772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).