[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate

C70H74Cl2F2N18O7 — CID 139304867

About [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate

[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate (PubChem CID 139304867) has the molecular formula C70H74Cl2F2N18O7 and a molecular weight of 1388.38 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate
• PubChem CID: 139304867
• Molecular Formula: C70H74Cl2F2N18O7
• Molecular Weight: 1388.38 g/mol
• Exact Mass: 1386.53
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)Nc2ccccc2)c2ccc(Cl)c(-c3n[nH]c(CC(C)(C)C[C@]4(c5ccc(-c6cnn(C7COC7)c6)cc5)N=C(N)N([C@H](COC(=O)NC(C)(C)C)c5ccc(Cl)c(-c6ncn[nH]6)c5)C4=O)n3)c2)C1=O
• InChI: InChI=1S/C70H74Cl2F2N18O7/c1-66(2,3)37-69(46-20-14-41(15-21-46)45-30-80-90(32-45)61(73)74)59(93)91(62(75)83-69)54(35-98-64(95)81-48-12-10-9-11-13-48)43-19-25-53(72)51(27-43)58-82-56(86-88-58)28-68(7,8)38-70(47-22-16-40(17-23-47)44-29-79-89(31-44)49-33-97-34-49)60(94)92(63(76)84-70)55(36-99-65(96)85-67(4,5)6)42-18-24-52(71)50(26-42)57-77-39-78-87-57/h9-27,29-32,39,49,54-55,61H,28,33-38H2,1-8H3,(H2,75,83)(H2,76,84)(H,81,95)(H,85,96)(H,77,78,87)(H,82,86,88)/t54-,55-,69-,70-/m1/s1
• InChIKey: OWSIDHXJARYLRN-YPMCGSFMSA-N
• XLogP: 12.31
• TPSA: 322.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1388.38
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate (CID 139304867) is [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)Nc2ccccc2)c2ccc(Cl)c(-c3n[nH]c(CC(C)(C)C[C@]4(c5ccc(-c6cnn(C7COC7)c6)cc5)N=C(N)N([C@H](COC(=O)NC(C)(C)C)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-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?

The InChIKey is OWSIDHXJARYLRN-YPMCGSFMSA-N. The full InChI is InChI=1S/C70H74Cl2F2N18O7/c1-66(2,3)37-69(46-20-14-41(15-21-46)45-30-80-90(32-45)61(73)74)59(93)91(62(75)83-69)54(35-98-64(95)81-48-12-10-9-11-13-48)43-19-25-53(72)51(27-43)58-82-56(86-88-58)28-68(7,8)38-70(47-22-16-40(17-23-47)44-29-79-89(31-44)49-33-97-34-49)60(94)92(63(76)84-70)55(36-99-65(96)85-67(4,5)6)42-18-24-52(71)50(26-42)57-77-39-78-87-57/h9-27,29-32,39,49,54-55,61H,28,33-38H2,1-8H3,(H2,75,83)(H2,76,84)(H,81,95)(H,85,96)(H,77,78,87)(H,82,86,88)/t54-,55-,69-,70-/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-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?

[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate has a molecular weight of 1388.38 g/mol, XLogP of 12.31, 22 rotatable bonds, 6 hydrogen bond donors, and 19 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-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(phenylcarbamoyloxy)ethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[1-(oxetan-3-yl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 139304867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).