tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

C35H40FN7O5S — CID 58464904

About tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 58464904) has the molecular formula C35H40FN7O5S and a molecular weight of 689.81 g/mol. Its IUPAC name is tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• PubChem CID: 58464904
• Molecular Formula: C35H40FN7O5S
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.28
• IUPAC Name: tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• SMILES: C=Cc1cccc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@@H](NC(=O)OCc4ccccc4)CC3)c(NC(=O)OC(C)(C)C)s2)c1F
• InChI: InChI=1S/C35H40FN7O5S/c1-6-23-14-10-16-25(27(23)36)30-40-28(31(49-30)41-34(46)48-35(2,3)4)29(44)39-26-20-37-42(5)32(26)43-18-11-15-24(17-19-43)38-33(45)47-21-22-12-8-7-9-13-22/h6-10,12-14,16,20,24H,1,11,15,17-19,21H2,2-5H3,(H,38,45)(H,39,44)(H,41,46)/t24-/m1/s1
• InChIKey: FEHCOWBFKNELFO-XMMPIXPASA-N
• XLogP: 7.21
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 58464904) is tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is C=Cc1cccc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@@H](NC(=O)OCc4ccccc4)CC3)c(NC(=O)OC(C)(C)C)s2)c1F.

What is the InChIKey of tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The InChIKey is FEHCOWBFKNELFO-XMMPIXPASA-N. The full InChI is InChI=1S/C35H40FN7O5S/c1-6-23-14-10-16-25(27(23)36)30-40-28(31(49-30)41-34(46)48-35(2,3)4)29(44)39-26-20-37-42(5)32(26)43-18-11-15-24(17-19-43)38-33(45)47-21-22-12-8-7-9-13-22/h6-10,12-14,16,20,24H,1,11,15,17-19,21H2,2-5H3,(H,38,45)(H,39,44)(H,41,46)/t24-/m1/s1.

What are the key properties of tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 689.81 g/mol, XLogP of 7.21, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 58464904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).