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

C29H29FN4O6S2 — CID 66717535

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

2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 66717535) has the molecular formula C29H29FN4O6S2 and a molecular weight of 612.71 g/mol. Its IUPAC name is 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 66717535
• Molecular Formula: C29H29FN4O6S2
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.15
• IUPAC Name: 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(NCc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(F)cc2)n1
• InChI: InChI=1S/C29H29FN4O6S2/c1-29(2,3)40-28(37)34(18-25(35)36)24-6-4-5-23(33-24)27(42(38,39)22-13-11-21(30)12-14-22)32-17-19-7-9-20(10-8-19)26-31-15-16-41-26/h4-16,27,32H,17-18H2,1-3H3,(H,35,36)
• InChIKey: KQDZXALRKKPZCI-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 66717535) is 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(C(NCc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(F)cc2)n1.

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

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

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

2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 612.71 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 66717535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).