2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid

About 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18238295) has the molecular formula C17H26N6O5S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name	2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID	18238295
Molecular Formula	C17H26N6O5S
Molecular Weight	426.50 g/mol
Exact Mass	426.17
IUPAC Name	2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
SMILES	CC(N)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)O
InChI	InChI=1S/C17H26N6O5S/c1-9(18)16(26)23-4-2-3-13(23)15(25)21-11(5-10-6-19-8-20-10)14(24)22-12(7-29)17(27)28/h6,8-9,11-13,29H,2-5,7,18H2,1H3,(H,19,20)(H,21,25)(H,22,24)(H,27,28)
InChIKey	GMKSKHZCCSEBRQ-UHFFFAOYSA-N
XLogP	-1.73
TPSA	170.51 Å²
H-Bond Donors	6
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid (CID 18238295) is 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid is CC(N)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is GMKSKHZCCSEBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O5S/c1-9(18)16(26)23-4-2-3-13(23)15(25)21-11(5-10-6-19-8-20-10)14(24)22-12(7-29)17(27)28/h6,8-9,11-13,29H,2-5,7,18H2,1H3,(H,19,20)(H,21,25)(H,22,24)(H,27,28).

What are the key properties of 2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 426.50 g/mol, XLogP of -1.73, 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-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18238295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).