2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C29H29FN4O6S2 — CID 66717533

About 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 66717533) has the molecular formula C29H29FN4O6S2 and a molecular weight of 612.71 g/mol. Its IUPAC name is 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 66717533
• Molecular Formula: C29H29FN4O6S2
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.15
• IUPAC Name: 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(F)cc2)n1
• InChI: InChI=1S/C29H29FN4O6S2/c1-28(2,3)40-27(37)34(18-25(35)36)24-6-4-5-23(33-24)29(31,42(38,39)22-13-11-21(30)12-14-22)17-19-7-9-20(10-8-19)26-32-15-16-41-26/h4-16H,17-18,31H2,1-3H3,(H,35,36)
• InChIKey: ZGKWKWLKNVSSMV-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 152.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 66717533) is 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(N)(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(F)cc2)n1.

What is the InChIKey of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is ZGKWKWLKNVSSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O6S2/c1-28(2,3)40-27(37)34(18-25(35)36)24-6-4-5-23(33-24)29(31,42(38,39)22-13-11-21(30)12-14-22)17-19-7-9-20(10-8-19)26-32-15-16-41-26/h4-16H,17-18,31H2,1-3H3,(H,35,36).

What are the key properties of 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 612.71 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[1-amino-1-(4-fluorophenyl)sulfonyl-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 66717533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).