2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

C16H29N5O5S — CID 18490463

About 2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18490463) has the molecular formula C16H29N5O5S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18490463
• Molecular Formula: C16H29N5O5S
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.19
• IUPAC Name: 2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NCCCCC(NC(=O)C1CCCN1C(=O)CN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C16H29N5O5S/c17-6-2-1-4-10(14(23)20-11(9-27)16(25)26)19-15(24)12-5-3-7-21(12)13(22)8-18/h10-12,27H,1-9,17-18H2,(H,19,24)(H,20,23)(H,25,26)
• InChIKey: MWWBEVYZOMTIPE-UHFFFAOYSA-N
• XLogP: -1.95
• TPSA: 167.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	6
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 2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (CID 18490463) is 2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is NCCCCC(NC(=O)C1CCCN1C(=O)CN)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is MWWBEVYZOMTIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O5S/c17-6-2-1-4-10(14(23)20-11(9-27)16(25)26)19-15(24)12-5-3-7-21(12)13(22)8-18/h10-12,27H,1-9,17-18H2,(H,19,24)(H,20,23)(H,25,26).

What are the key properties of 2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 403.51 g/mol, XLogP of -1.95, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18490463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).