4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid

C26H35N5O8S — CID 140516577

About 4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid

4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 140516577) has the molecular formula C26H35N5O8S and a molecular weight of 577.66 g/mol. Its IUPAC name is 4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 140516577
• Molecular Formula: C26H35N5O8S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.22
• IUPAC Name: 4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)NC(CN(C)C(=O)COC2CC(CNc3ccccn3)N(C(=O)O)C2)C(=O)O)c(C)c1
• InChI: InChI=1S/C26H35N5O8S/c1-16-9-17(2)24(18(3)10-16)40(37,38)29-21(25(33)34)14-30(4)23(32)15-39-20-11-19(31(13-20)26(35)36)12-28-22-7-5-6-8-27-22/h5-10,19-21,29H,11-15H2,1-4H3,(H,27,28)(H,33,34)(H,35,36)
• InChIKey: JFSKKMHUULIUCV-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 178.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid (CID 140516577) is 4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid is Cc1cc(C)c(S(=O)(=O)NC(CN(C)C(=O)COC2CC(CNc3ccccn3)N(C(=O)O)C2)C(=O)O)c(C)c1.

What is the InChIKey of 4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?

The InChIKey is JFSKKMHUULIUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O8S/c1-16-9-17(2)24(18(3)10-16)40(37,38)29-21(25(33)34)14-30(4)23(32)15-39-20-11-19(31(13-20)26(35)36)12-28-22-7-5-6-8-27-22/h5-10,19-21,29H,11-15H2,1-4H3,(H,27,28)(H,33,34)(H,35,36).

What are the key properties of 4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid?

4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 577.66 g/mol, XLogP of 1.45, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-methylamino]-2-oxoethoxy]-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 140516577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).