tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate

C33H37ClF2N6O8 — CID 166463535

IUPACtert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)[C@@H]5[C@@H](O)[C@@H](O)CN5C(=O)OC(C)(C)C)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C33H37ClF2N6O8/c1-33(2,3)50-32(48)42-16-22(43)27(44)26(42)31(47)41-12-10-40(11-13-41)30(46)18-7-6-17(14-20(18)34)38-29(45)28-37-15-21(39(28)4)19-8-9-23(49-5)25(36)24(19)35/h6-9,14-15,22,26-27,43-44H,10-13,16H2,1-5H3,(H,38,45)/t22-,26-,27-/m0/s1
InChIKeyUEYKBUOETHLGFX-CAVYSCNFSA-N
MW719.14 g/mol
LogP2.91
Rot. Bonds6

About tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate

tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate (PubChem CID 166463535) has the molecular formula C33H37ClF2N6O8 and a molecular weight of 719.14 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate
PubChem CID166463535
Molecular FormulaC33H37ClF2N6O8
Molecular Weight719.14 g/mol
Exact Mass718.23
IUPAC Nametert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)[C@@H]5[C@@H](O)[C@@H](O)CN5C(=O)OC(C)(C)C)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C33H37ClF2N6O8/c1-33(2,3)50-32(48)42-16-22(43)27(44)26(42)31(47)41-12-10-40(11-13-41)30(46)18-7-6-17(14-20(18)34)38-29(45)28-37-15-21(39(28)4)19-8-9-23(49-5)25(36)24(19)35/h6-9,14-15,22,26-27,43-44H,10-13,16H2,1-5H3,(H,38,45)/t22-,26-,27-/m0/s1
InChIKeyUEYKBUOETHLGFX-CAVYSCNFSA-N
XLogP2.91
TPSA166.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.14
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

N-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807436
N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;hydrochloride
CID 166463525
tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate
CID 166498474
N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807902
N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 166463815
N-[3-chloro-4-[4-[(3R,4S)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807767
N-[4-(3-aminopyrrolidine-1-carbonyl)-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807587
N-[4-[4-[3-(aminomethyl)cyclobutanecarbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807731
N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807620
N-[3-chloro-4-(4-pentanoylpiperazine-1-carbonyl)phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 167211320
N-[3-chloro-4-[4-[2-(3-oxocyclopentyl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 167664489
N-[3-chloro-4-[4-[(2S,4S)-4-ethyl-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807476

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate (CID 166463535) is tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)[C@@H]5[C@@H](O)[C@@H](O)CN5C(=O)OC(C)(C)C)CC4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
The InChIKey is UEYKBUOETHLGFX-CAVYSCNFSA-N. The full InChI is InChI=1S/C33H37ClF2N6O8/c1-33(2,3)50-32(48)42-16-22(43)27(44)26(42)31(47)41-12-10-40(11-13-41)30(46)18-7-6-17(14-20(18)34)38-29(45)28-37-15-21(39(28)4)19-8-9-23(49-5)25(36)24(19)35/h6-9,14-15,22,26-27,43-44H,10-13,16H2,1-5H3,(H,38,45)/t22-,26-,27-/m0/s1.
What are the key properties of tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate has a molecular weight of 719.14 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4S)-2-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3,4-dihydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 166463535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).