2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate

C29H34F2N4O8S2 — CID 155244847

About 2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate

2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155244847) has the molecular formula C29H34F2N4O8S2 and a molecular weight of 668.74 g/mol. Its IUPAC name is 2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 155244847
• Molecular Formula: C29H34F2N4O8S2
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.18
• IUPAC Name: 2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COc1ccc(CN(c2scnc2C(=O)OCC(C)C)S(=O)(=O)c2cc(F)c(NC(=O)CNC(=O)OC(C)(C)C)c(F)c2)cc1
• InChI: InChI=1S/C29H34F2N4O8S2/c1-17(2)15-42-27(37)25-26(44-16-33-25)35(14-18-7-9-19(41-6)10-8-18)45(39,40)20-11-21(30)24(22(31)12-20)34-23(36)13-32-28(38)43-29(3,4)5/h7-12,16-17H,13-15H2,1-6H3,(H,32,38)(H,34,36)
• InChIKey: YPHITWCFTQOPGZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of 2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate (CID 155244847) is 2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for 2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate is COc1ccc(CN(c2scnc2C(=O)OCC(C)C)S(=O)(=O)c2cc(F)c(NC(=O)CNC(=O)OC(C)(C)C)c(F)c2)cc1.

What is the InChIKey of 2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is YPHITWCFTQOPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O8S2/c1-17(2)15-42-27(37)25-26(44-16-33-25)35(14-18-7-9-19(41-6)10-8-18)45(39,40)20-11-21(30)24(22(31)12-20)34-23(36)13-32-28(38)43-29(3,4)5/h7-12,16-17H,13-15H2,1-6H3,(H,32,38)(H,34,36).

What are the key properties of 2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate?

2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 668.74 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-[[3,5-difluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155244847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).