2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid

C25H31N3O6S — CID 66685250

About 2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid

2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid (PubChem CID 66685250) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid
• PubChem CID: 66685250
• Molecular Formula: C25H31N3O6S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid
• SMILES: CS(=O)(=O)Nc1cccc(C2(C(=O)N[C@H](CN3CCCC3)c3cccc(OCC(=O)O)c3)CC2)c1
• InChI: InChI=1S/C25H31N3O6S/c1-35(32,33)27-20-8-5-7-19(15-20)25(10-11-25)24(31)26-22(16-28-12-2-3-13-28)18-6-4-9-21(14-18)34-17-23(29)30/h4-9,14-15,22,27H,2-3,10-13,16-17H2,1H3,(H,26,31)(H,29,30)/t22-/m1/s1
• InChIKey: YURFVLKMLQAXGU-JOCHJYFZSA-N
• XLogP: 2.51
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid (CID 66685250) is 2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid is CS(=O)(=O)Nc1cccc(C2(C(=O)N[C@H](CN3CCCC3)c3cccc(OCC(=O)O)c3)CC2)c1.

What is the InChIKey of 2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid?

The InChIKey is YURFVLKMLQAXGU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-35(32,33)27-20-8-5-7-19(15-20)25(10-11-25)24(31)26-22(16-28-12-2-3-13-28)18-6-4-9-21(14-18)34-17-23(29)30/h4-9,14-15,22,27H,2-3,10-13,16-17H2,1H3,(H,26,31)(H,29,30)/t22-/m1/s1.

What are the key properties of 2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid?

2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid has a molecular weight of 501.61 g/mol, XLogP of 2.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S)-1-[[1-[3-(methanesulfonamido)phenyl]cyclopropanecarbonyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid is sourced from PubChem (CID 66685250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).