[(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate

C65H68Cl2F4N18O6 — CID 139305427

IUPAC[(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate
SMILESCn1ncnc1-c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)Cc3nc(-c4cc([C@@H](COC(=O)NC5CC5)N5C(=O)[C@@](CC(C)(C)C)(c6ccc(-c7cnn(C(F)F)c7)cc6)N=C5N)ccc4Cl)n[nH]3)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl
InChIInChI=1S/C65H68Cl2F4N18O6/c1-62(2,3)32-64(41-13-7-35(8-14-41)39-26-75-86(28-39)56(68)69)54(90)88(58(72)81-64)49(30-94-60(92)78-43-17-18-43)37-11-21-47(66)45(23-37)52-80-51(83-84-52)25-63(4,5)33-65(42-15-9-36(10-16-42)40-27-76-87(29-40)57(70)71)55(91)89(59(73)82-65)50(31-95-61(93)79-44-19-20-44)38-12-22-48(67)46(24-38)53-74-34-77-85(53)6/h7-16,21-24,26-29,34,43-44,49-50,56-57H,17-20,25,30-33H2,1-6H3,(H2,72,81)(H2,73,82)(H,78,92)(H,79,93)(H,80,83,84)/t49-,50-,64-,65-/m1/s1
InChIKeyZZFPSXZKUDVQAH-PYFXKYEASA-N
MW1344.28 g/mol
LogP11.15
Rot. Bonds23

About [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate

[(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate (PubChem CID 139305427) has the molecular formula C65H68Cl2F4N18O6 and a molecular weight of 1344.28 g/mol. Its IUPAC name is [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate
PubChem CID139305427
Molecular FormulaC65H68Cl2F4N18O6
Molecular Weight1344.28 g/mol
Exact Mass1342.49
IUPAC Name[(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate
SMILESCn1ncnc1-c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)Cc3nc(-c4cc([C@@H](COC(=O)NC5CC5)N5C(=O)[C@@](CC(C)(C)C)(c6ccc(-c7cnn(C(F)F)c7)cc6)N=C5N)ccc4Cl)n[nH]3)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl
InChIInChI=1S/C65H68Cl2F4N18O6/c1-62(2,3)32-64(41-13-7-35(8-14-41)39-26-75-86(28-39)56(68)69)54(90)88(58(72)81-64)49(30-94-60(92)78-43-17-18-43)37-11-21-47(66)45(23-37)52-80-51(83-84-52)25-63(4,5)33-65(42-15-9-36(10-16-42)40-27-76-87(29-40)57(70)71)55(91)89(59(73)82-65)50(31-95-61(93)79-44-19-20-44)38-12-22-48(67)46(24-38)53-74-34-77-85(53)6/h7-16,21-24,26-29,34,43-44,49-50,56-57H,17-20,25,30-33H2,1-6H3,(H2,72,81)(H2,73,82)(H,78,92)(H,79,93)(H,80,83,84)/t49-,50-,64-,65-/m1/s1
InChIKeyZZFPSXZKUDVQAH-PYFXKYEASA-N
XLogP11.15
TPSA301.96 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.28
LogP ≤ 511.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate?
The IUPAC name of [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate (CID 139305427) is [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate.
What is the SMILES notation for [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate?
The canonical SMILES for [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate is Cn1ncnc1-c1cc([C@@H](COC(=O)NC2CC2)N2C(=O)[C@@](CC(C)(C)Cc3nc(-c4cc([C@@H](COC(=O)NC5CC5)N5C(=O)[C@@](CC(C)(C)C)(c6ccc(-c7cnn(C(F)F)c7)cc6)N=C5N)ccc4Cl)n[nH]3)(c3ccc(-c4cnn(C(F)F)c4)cc3)N=C2N)ccc1Cl.
What is the InChIKey of [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate?
The InChIKey is ZZFPSXZKUDVQAH-PYFXKYEASA-N. The full InChI is InChI=1S/C65H68Cl2F4N18O6/c1-62(2,3)32-64(41-13-7-35(8-14-41)39-26-75-86(28-39)56(68)69)54(90)88(58(72)81-64)49(30-94-60(92)78-43-17-18-43)37-11-21-47(66)45(23-37)52-80-51(83-84-52)25-63(4,5)33-65(42-15-9-36(10-16-42)40-27-76-87(29-40)57(70)71)55(91)89(59(73)82-65)50(31-95-61(93)79-44-19-20-44)38-12-22-48(67)46(24-38)53-74-34-77-85(53)6/h7-16,21-24,26-29,34,43-44,49-50,56-57H,17-20,25,30-33H2,1-6H3,(H2,72,81)(H2,73,82)(H,78,92)(H,79,93)(H,80,83,84)/t49-,50-,64-,65-/m1/s1.
What are the key properties of [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate?
[(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate has a molecular weight of 1344.28 g/mol, XLogP of 11.15, 23 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-[5-[3-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-4-yl]-2,2-dimethylpropyl]-1H-1,2,4-triazol-3-yl]-4-chlorophenyl]-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 139305427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).