1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid

C23H26N4O9S4 — CID 3667019

About 1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid

1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid (PubChem CID 3667019) has the molecular formula C23H26N4O9S4 and a molecular weight of 630.75 g/mol. Its IUPAC name is 1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid
• PubChem CID: 3667019
• Molecular Formula: C23H26N4O9S4
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.06
• IUPAC Name: 1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid
• SMILES: O=C(NC1CC(C(=O)O)N(C(=O)CSCC(=O)N2CC(NS(=O)(=O)c3cccs3)CC2C(=O)O)C1)c1cccs1
• InChI: InChI=1S/C23H26N4O9S4/c28-18(26-9-13(7-15(26)22(31)32)24-21(30)17-3-1-5-38-17)11-37-12-19(29)27-10-14(8-16(27)23(33)34)25-40(35,36)20-4-2-6-39-20/h1-6,13-16,25H,7-12H2,(H,24,30)(H,31,32)(H,33,34)
• InChIKey: KFFUCQFKPFNOBQ-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 190.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid (CID 3667019) is 1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid is O=C(NC1CC(C(=O)O)N(C(=O)CSCC(=O)N2CC(NS(=O)(=O)c3cccs3)CC2C(=O)O)C1)c1cccs1.

What is the InChIKey of 1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid?

The InChIKey is KFFUCQFKPFNOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O9S4/c28-18(26-9-13(7-15(26)22(31)32)24-21(30)17-3-1-5-38-17)11-37-12-19(29)27-10-14(8-16(27)23(33)34)25-40(35,36)20-4-2-6-39-20/h1-6,13-16,25H,7-12H2,(H,24,30)(H,31,32)(H,33,34).

What are the key properties of 1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid?

1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid has a molecular weight of 630.75 g/mol, XLogP of 0.36, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-carboxy-4-(thiophen-2-ylsulfonylamino)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetyl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3667019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).