tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate

C38H49F2N5O8S — CID 161045651

IUPACtert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate
SMILESCOC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C38H49F2N5O8S/c1-24-12-26(17-28(13-24)36(48)44-9-7-8-31(44)22-52-6)33(46)18-27(14-25-15-29(39)19-30(40)16-25)35(47)32-20-43(54(50,51)34-21-42(5)23-41-34)10-11-45(32)37(49)53-38(2,3)4/h12-13,15-17,19,21,23,27,31-32,35,47H,7-11,14,18,20,22H2,1-6H3/t27-,31-,32-,35+/m1/s1
InChIKeyIRGKQOGCVKHJRJ-OHKYXOKLSA-N
MW773.90 g/mol
LogP4.36
Rot. Bonds12

About tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate

tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate (PubChem CID 161045651) has the molecular formula C38H49F2N5O8S and a molecular weight of 773.90 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate
PubChem CID161045651
Molecular FormulaC38H49F2N5O8S
Molecular Weight773.90 g/mol
Exact Mass773.33
IUPAC Nametert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate
SMILESCOC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C38H49F2N5O8S/c1-24-12-26(17-28(13-24)36(48)44-9-7-8-31(44)22-52-6)33(46)18-27(14-25-15-29(39)19-30(40)16-25)35(47)32-20-43(54(50,51)34-21-42(5)23-41-34)10-11-45(32)37(49)53-38(2,3)4/h12-13,15-17,19,21,23,27,31-32,35,47H,7-11,14,18,20,22H2,1-6H3/t27-,31-,32-,35+/m1/s1
InChIKeyIRGKQOGCVKHJRJ-OHKYXOKLSA-N
XLogP4.36
TPSA151.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.90
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]butan-1-one
CID 159154269
N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
CID 11600130
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
CID 141091395
methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate
CID 11650026
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride
CID 141091394
tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide
CID 91103904
tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 142698275
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride
CID 57487411
3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide
CID 158898683
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide
CID 148830009
(3R,4R)-4-cyclopentyl-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-1-[3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)phenyl]butan-1-one
CID 160787564

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate (CID 161045651) is tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate is COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate?
The InChIKey is IRGKQOGCVKHJRJ-OHKYXOKLSA-N. The full InChI is InChI=1S/C38H49F2N5O8S/c1-24-12-26(17-28(13-24)36(48)44-9-7-8-31(44)22-52-6)33(46)18-27(14-25-15-29(39)19-30(40)16-25)35(47)32-20-43(54(50,51)34-21-42(5)23-41-34)10-11-45(32)37(49)53-38(2,3)4/h12-13,15-17,19,21,23,27,31-32,35,47H,7-11,14,18,20,22H2,1-6H3/t27-,31-,32-,35+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate?
tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate has a molecular weight of 773.90 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]-4-(1-methylimidazol-4-yl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 161045651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).