[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate

C68H74Cl2F6N18O6 — CID 139304882

IUPAC[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(-c3n[nH]c(CC(C)(C)C[C@]4(c5ccc(-c6cnn(C(F)F)c6)cc5)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c5ccc(Cl)c(-c6ncn[nH]6)c5)C4=O)n3)c2)C1=O
InChIInChI=1S/C68H74Cl2F6N18O6/c1-63(2,3)33-67(42-16-10-36(11-17-42)40-27-81-91(29-40)44-20-21-44)56(95)93(59(77)84-67)50(32-100-62(98)87-66(8,9)55(73)74)39-15-23-48(70)46(25-39)53-83-51(88-90-53)26-64(4,5)34-68(43-18-12-37(13-19-43)41-28-82-92(30-41)58(75)76)57(96)94(60(78)85-68)49(31-99-61(97)86-65(6,7)54(71)72)38-14-22-47(69)45(24-38)52-79-35-80-89-52/h10-19,22-25,27-30,35,44,49-50,54-55,58H,20-21,26,31-34H2,1-9H3,(H2,77,84)(H2,78,85)(H,86,97)(H,87,98)(H,79,80,89)(H,83,88,90)/t49-,50-,67-,68-/m1/s1
InChIKeyUDZFEZPKAXFZDA-XORGXGPQSA-N
MW1424.35 g/mol
LogP12.84
Rot. Bonds25

About [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate

[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (PubChem CID 139304882) has the molecular formula C68H74Cl2F6N18O6 and a molecular weight of 1424.35 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
PubChem CID139304882
Molecular FormulaC68H74Cl2F6N18O6
Molecular Weight1424.35 g/mol
Exact Mass1422.53
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(-c3n[nH]c(CC(C)(C)C[C@]4(c5ccc(-c6cnn(C(F)F)c6)cc5)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c5ccc(Cl)c(-c6ncn[nH]6)c5)C4=O)n3)c2)C1=O
InChIInChI=1S/C68H74Cl2F6N18O6/c1-63(2,3)33-67(42-16-10-36(11-17-42)40-27-81-91(29-40)44-20-21-44)56(95)93(59(77)84-67)50(32-100-62(98)87-66(8,9)55(73)74)39-15-23-48(70)46(25-39)53-83-51(88-90-53)26-64(4,5)34-68(43-18-12-37(13-19-43)41-28-82-92(30-41)58(75)76)57(96)94(60(78)85-68)49(31-99-61(97)86-65(6,7)54(71)72)38-14-22-47(69)45(24-38)52-79-35-80-89-52/h10-19,22-25,27-30,35,44,49-50,54-55,58H,20-21,26,31-34H2,1-9H3,(H2,77,84)(H2,78,85)(H,86,97)(H,87,98)(H,79,80,89)(H,83,88,90)/t49-,50-,67-,68-/m1/s1
InChIKeyUDZFEZPKAXFZDA-XORGXGPQSA-N
XLogP12.84
TPSA312.82 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001424.35
LogP ≤ 512.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate with MolForge

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Related Compounds

CID 138551811
CID 138551811
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(4-fluoropyrazol-1-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 138551789
[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2,3-difluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 138551790
[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
CID 138551810
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate
CID 138551812
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 2-methylazetidine-1-carboxylate
CID 138551814
[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate
CID 138551816
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate
CID 138551818
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate
CID 138551819
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
CID 138551820
[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 138551828
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 138551831

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (CID 139304882) is [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(-c3n[nH]c(CC(C)(C)C[C@]4(c5ccc(-c6cnn(C(F)F)c6)cc5)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c5ccc(Cl)c(-c6ncn[nH]6)c5)C4=O)n3)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is UDZFEZPKAXFZDA-XORGXGPQSA-N. The full InChI is InChI=1S/C68H74Cl2F6N18O6/c1-63(2,3)33-67(42-16-10-36(11-17-42)40-27-81-91(29-40)44-20-21-44)56(95)93(59(77)84-67)50(32-100-62(98)87-66(8,9)55(73)74)39-15-23-48(70)46(25-39)53-83-51(88-90-53)26-64(4,5)34-68(43-18-12-37(13-19-43)41-28-82-92(30-41)58(75)76)57(96)94(60(78)85-68)49(31-99-61(97)86-65(6,7)54(71)72)38-14-22-47(69)45(24-38)52-79-35-80-89-52/h10-19,22-25,27-30,35,44,49-50,54-55,58H,20-21,26,31-34H2,1-9H3,(H2,77,84)(H2,78,85)(H,86,97)(H,87,98)(H,79,80,89)(H,83,88,90)/t49-,50-,67-,68-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 1424.35 g/mol, XLogP of 12.84, 25 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[(1,1-difluoro-2-methylpropan-2-yl)carbamoyloxy]ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 139304882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).