[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C36H33ClF5N11O3 — CID 142559314

About [(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 142559314) has the molecular formula C36H33ClF5N11O3 and a molecular weight of 798.18 g/mol. Its IUPAC name is [(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 142559314
• Molecular Formula: C36H33ClF5N11O3
• Molecular Weight: 798.18 g/mol
• Exact Mass: 797.24
• IUPAC Name: [(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)C#C[C@]1(c2ccc(-c3nnn(C4CC4)n3)cc2)N=C(N)N([C@@]2(c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C[C@@H]2OC(=O)NC2(C(F)(F)F)CC2)C1=O
• InChI: InChI=1S/C36H33ClF5N11O3/c1-32(2,3)12-15-34(20-6-4-19(5-7-20)27-48-50-53(49-27)22-9-10-22)29(54)51(30(43)46-34)35(17-25(35)56-31(55)47-33(13-14-33)36(40,41)42)21-8-11-23(37)24(16-21)52-28(26(38)39)44-18-45-52/h4-8,11,16,18,22,25-26H,9-10,13-14,17H2,1-3H3,(H2,43,46)(H,47,55)/t25-,34+,35+/m0/s1
• InChIKey: JIEAIQLEBFPVAC-WPJYYWCQSA-N
• XLogP: 5.74
• TPSA: 171.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.18
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 142559314) is [(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C#C[C@]1(c2ccc(-c3nnn(C4CC4)n3)cc2)N=C(N)N([C@@]2(c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C[C@@H]2OC(=O)NC2(C(F)(F)F)CC2)C1=O.

What is the InChIKey of [(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is JIEAIQLEBFPVAC-WPJYYWCQSA-N. The full InChI is InChI=1S/C36H33ClF5N11O3/c1-32(2,3)12-15-34(20-6-4-19(5-7-20)27-48-50-53(49-27)22-9-10-22)29(54)51(30(43)46-34)35(17-25(35)56-31(55)47-33(13-14-33)36(40,41)42)21-8-11-23(37)24(16-21)52-28(26(38)39)44-18-45-52/h4-8,11,16,18,22,25-26H,9-10,13-14,17H2,1-3H3,(H2,43,46)(H,47,55)/t25-,34+,35+/m0/s1.

What are the key properties of [(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 798.18 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[(4S)-2-amino-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(3,3-dimethylbut-1-ynyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]cyclopropyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 142559314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).