2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid

C38H42ClN3O8S2 — CID 175862077

About 2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid

2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid (PubChem CID 175862077) has the molecular formula C38H42ClN3O8S2 and a molecular weight of 768.35 g/mol. Its IUPAC name is 2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid
• PubChem CID: 175862077
• Molecular Formula: C38H42ClN3O8S2
• Molecular Weight: 768.35 g/mol
• Exact Mass: 767.21
• IUPAC Name: 2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid
• SMILES: CC(C)(C)OC(=O)c1sc(-c2cccc(N(C(=O)c3ccccc3)C3CCN(S(=O)(=O)Cc4cccc(N)c4)C(C)(C)C3)c2)c(Cl)c1OCC(=O)O
• InChI: InChI=1S/C38H42ClN3O8S2/c1-37(2,3)50-36(46)34-32(49-22-30(43)44)31(39)33(51-34)26-14-10-16-28(20-26)42(35(45)25-12-7-6-8-13-25)29-17-18-41(38(4,5)21-29)52(47,48)23-24-11-9-15-27(40)19-24/h6-16,19-20,29H,17-18,21-23,40H2,1-5H3,(H,43,44)
• InChIKey: ALSXVUHGBJEVAZ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 156.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.35
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid?

The IUPAC name of 2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid (CID 175862077) is 2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid?

The canonical SMILES for 2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid is CC(C)(C)OC(=O)c1sc(-c2cccc(N(C(=O)c3ccccc3)C3CCN(S(=O)(=O)Cc4cccc(N)c4)C(C)(C)C3)c2)c(Cl)c1OCC(=O)O.

What is the InChIKey of 2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid?

The InChIKey is ALSXVUHGBJEVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN3O8S2/c1-37(2,3)50-36(46)34-32(49-22-30(43)44)31(39)33(51-34)26-14-10-16-28(20-26)42(35(45)25-12-7-6-8-13-25)29-17-18-41(38(4,5)21-29)52(47,48)23-24-11-9-15-27(40)19-24/h6-16,19-20,29H,17-18,21-23,40H2,1-5H3,(H,43,44).

What are the key properties of 2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid?

2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid has a molecular weight of 768.35 g/mol, XLogP of 7.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[[1-[(3-aminophenyl)methylsulfonyl]-2,2-dimethylpiperidin-4-yl]-benzoylamino]phenyl]-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid is sourced from PubChem (CID 175862077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).