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

C29H28F3N5O6S2 — CID 66717658

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C29H28F3N5O6S2/c1-28(2,3)43-27(40)37(17-25(38)39)23-8-6-7-21(34-23)16-36(45(41,42)24-9-4-5-14-33-24)15-19-10-12-20(13-11-19)26-35-22(18-44-26)29(30,31)32/h4-14,18H,15-17H2,1-3H3,(H,38,39)
InChIKeyMMFTZFBRSZDCND-UHFFFAOYSA-N
MW663.70 g/mol
LogP5.84
Rot. Bonds10

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

2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717658) has the molecular formula C29H28F3N5O6S2 and a molecular weight of 663.70 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717658
Molecular FormulaC29H28F3N5O6S2
Molecular Weight663.70 g/mol
Exact Mass663.14
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C29H28F3N5O6S2/c1-28(2,3)43-27(40)37(17-25(38)39)23-8-6-7-21(34-23)16-36(45(41,42)24-9-4-5-14-33-24)15-19-10-12-20(13-11-19)26-35-22(18-44-26)29(30,31)32/h4-14,18H,15-17H2,1-3H3,(H,38,39)
InChIKeyMMFTZFBRSZDCND-UHFFFAOYSA-N
XLogP5.84
TPSA142.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid (CID 66717658) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(-c3nc(C(F)(F)F)cs3)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is MMFTZFBRSZDCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O6S2/c1-28(2,3)43-27(40)37(17-25(38)39)23-8-6-7-21(34-23)16-36(45(41,42)24-9-4-5-14-33-24)15-19-10-12-20(13-11-19)26-35-22(18-44-26)29(30,31)32/h4-14,18H,15-17H2,1-3H3,(H,38,39).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 663.70 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[pyridin-2-ylsulfonyl-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]amino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).