2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C16H24N6O5S — CID 18260220

About 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18260220) has the molecular formula C16H24N6O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18260220
• Molecular Formula: C16H24N6O5S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.15
• IUPAC Name: 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NC(CS)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C16H24N6O5S/c17-10(7-28)15(25)22-3-1-2-12(22)14(24)19-6-13(23)21-11(16(26)27)4-9-5-18-8-20-9/h5,8,10-12,28H,1-4,6-7,17H2,(H,18,20)(H,19,24)(H,21,23)(H,26,27)
• InChIKey: XTDKGMQQXVZIDB-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 170.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18260220) is 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NC(CS)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is XTDKGMQQXVZIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O5S/c17-10(7-28)15(25)22-3-1-2-12(22)14(24)19-6-13(23)21-11(16(26)27)4-9-5-18-8-20-9/h5,8,10-12,28H,1-4,6-7,17H2,(H,18,20)(H,19,24)(H,21,23)(H,26,27).

What are the key properties of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 412.47 g/mol, XLogP of -2.11, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18260220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).