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

C38H48F2N4O7 — CID 90464874

IUPACtert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H](C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1CO)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=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
InChIKeyPHYUJTTZEILBKQ-NYYDMGDFSA-N
MW710.82 g/mol
LogP5.60
Rot. Bonds11

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

tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 90464874) has the molecular formula C38H48F2N4O7 and a molecular weight of 710.82 g/mol. Its IUPAC name is tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID90464874
Molecular FormulaC38H48F2N4O7
Molecular Weight710.82 g/mol
Exact Mass710.35
IUPAC Nametert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H](C)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CC1CO)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=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
InChIKeyPHYUJTTZEILBKQ-NYYDMGDFSA-N
XLogP5.60
TPSA123.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.82
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
(3S,4R)-4-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 90457830
tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 90458024
tert-butyl 3-[[2-acetyloxypropanoyl-[azetidin-3-yl-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 123951906
tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 123231908
tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-3,4-dihydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 90458527
tert-butyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 90457431
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
[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3R,4S)-1-tert-butyl-4-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] acetate
CID 154465389
tert-butyl 3-[[2-acetyloxypropanoyl-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(2-methylazetidin-2-yl)methyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 123669767
tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 123451679
tert-butyl 3-[[2-acetyloxypropanoyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-(tert-butylsulfinylamino)-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 123429240

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[[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 3-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 90464874) is tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[[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 3-[[[(2S)-2-acetyloxypropanoyl]-[[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 3-[[[(2S)-2-acetyloxypropanoyl]-[[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(CC1CN(C(=O)OC(C)(C)C)CC1CO)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.
What is the InChIKey of tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is PHYUJTTZEILBKQ-NYYDMGDFSA-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 3-[[[(2S)-2-acetyloxypropanoyl]-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-[[[(2S)-2-acetyloxypropanoyl]-[[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 3-[[[(2S)-2-acetyloxypropanoyl]-[[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 90464874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).