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

C38H48F2N4O7 — CID 90464875

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

tert-butyl (3R,4S)-3-[[[(2S)-2-acetyloxypropanoyl]-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 90464875) has the molecular formula C38H48F2N4O7 and a molecular weight of 710.82 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[[(2S)-2-acetyloxypropanoyl]-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[[[(2S)-2-acetyloxypropanoyl]-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 90464875
• Molecular Formula: C38H48F2N4O7
• Molecular Weight: 710.82 g/mol
• Exact Mass: 710.35
• IUPAC Name: tert-butyl (3R,4S)-3-[[[(2S)-2-acetyloxypropanoyl]-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
• SMILES: CC(=O)O[C@@H](C)C(=O)N(C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CO)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C38H48F2N4O7/c1-24(50-25(2)46)36(47)44(21-28-19-43(20-29(28)23-45)37(48)51-38(3,4)5)34(27-13-15-49-16-14-27)35-41-33(31-17-30(39)11-12-32(31)40)22-42(35)18-26-9-7-6-8-10-26/h6-12,17,22,24,27-29,34,45H,13-16,18-21,23H2,1-5H3/t24-,28-,29-,34+/m0/s1
• InChIKey: PHYUJTTZEILBKQ-NJLGYMSSSA-N
• XLogP: 5.60
• TPSA: 123.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.82
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R,4S)-3-[[[(2S)-2-acetyloxypropanoyl]-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 90464875) is tert-butyl (3R,4S)-3-[[[(2S)-2-acetyloxypropanoyl]-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate.

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

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

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

The InChIKey is PHYUJTTZEILBKQ-NJLGYMSSSA-N. The full InChI is InChI=1S/C38H48F2N4O7/c1-24(50-25(2)46)36(47)44(21-28-19-43(20-29(28)23-45)37(48)51-38(3,4)5)34(27-13-15-49-16-14-27)35-41-33(31-17-30(39)11-12-32(31)40)22-42(35)18-26-9-7-6-8-10-26/h6-12,17,22,24,27-29,34,45H,13-16,18-21,23H2,1-5H3/t24-,28-,29-,34+/m0/s1.

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

tert-butyl (3R,4S)-3-[[[(2S)-2-acetyloxypropanoyl]-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 710.82 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[[[(2S)-2-acetyloxypropanoyl]-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90464875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).