tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate

C36H47F2N5O5 — CID 90457189

About tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 90457189) has the molecular formula C36H47F2N5O5 and a molecular weight of 667.80 g/mol. Its IUPAC name is tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 90457189
• Molecular Formula: C36H47F2N5O5
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.35
• IUPAC Name: tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: C[C@@H](CO)NC(=O)N(CC1CCN(C(=O)OC(C)(C)C)C1)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C36H47F2N5O5/c1-24(23-44)39-34(45)43(21-26-12-15-41(20-26)35(46)48-36(2,3)4)32(27-13-16-47-17-14-27)33-40-31(29-18-28(37)10-11-30(29)38)22-42(33)19-25-8-6-5-7-9-25/h5-11,18,22,24,26-27,32,44H,12-17,19-21,23H2,1-4H3,(H,39,45)/t24-,26?,32?/m0/s1
• InChIKey: NFTFJFWLBFIKOV-SWMLMKGNSA-N
• XLogP: 5.99
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate (CID 90457189) is tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate is C[C@@H](CO)NC(=O)N(CC1CCN(C(=O)OC(C)(C)C)C1)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

What is the InChIKey of tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is NFTFJFWLBFIKOV-SWMLMKGNSA-N. The full InChI is InChI=1S/C36H47F2N5O5/c1-24(23-44)39-34(45)43(21-26-12-15-41(20-26)35(46)48-36(2,3)4)32(27-13-16-47-17-14-27)33-40-31(29-18-28(37)10-11-30(29)38)22-42(33)19-25-8-6-5-7-9-25/h5-11,18,22,24,26-27,32,44H,12-17,19-21,23H2,1-4H3,(H,39,45)/t24-,26?,32?/m0/s1.

What are the key properties of tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 667.80 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90457189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).