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

C29H29FN4O6S2 — CID 66717534

IUPAC2-[[6-[[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C29H29FN4O6S2/c1-29(2,3)40-28(37)34(19-26(35)36)25-6-4-5-23(32-25)18-33(42(38,39)24-13-11-22(30)12-14-24)17-20-7-9-21(10-8-20)27-31-15-16-41-27/h4-16H,17-19H2,1-3H3,(H,35,36)
InChIKeyLSFZXQIXXZRZHV-UHFFFAOYSA-N
MW612.71 g/mol
LogP5.56
Rot. Bonds10

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

2-[[6-[[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 66717534) 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]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID66717534
Molecular FormulaC29H29FN4O6S2
Molecular Weight612.71 g/mol
Exact Mass612.15
IUPAC Name2-[[6-[[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C29H29FN4O6S2/c1-29(2,3)40-28(37)34(19-26(35)36)25-6-4-5-23(32-25)18-33(42(38,39)24-13-11-22(30)12-14-24)17-20-7-9-21(10-8-20)27-31-15-16-41-27/h4-16H,17-19H2,1-3H3,(H,35,36)
InChIKeyLSFZXQIXXZRZHV-UHFFFAOYSA-N
XLogP5.56
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]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]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 66717534) is 2-[[6-[[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]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]methyl]amino]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]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(-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]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is LSFZXQIXXZRZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O6S2/c1-29(2,3)40-28(37)34(19-26(35)36)25-6-4-5-23(32-25)18-33(42(38,39)24-13-11-22(30)12-14-24)17-20-7-9-21(10-8-20)27-31-15-16-41-27/h4-16H,17-19H2,1-3H3,(H,35,36).
What are the key properties of 2-[[6-[[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 612.71 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 66717534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).