[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C35H38ClF5N10O3 — CID 139305985

About [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 139305985) has the molecular formula C35H38ClF5N10O3 and a molecular weight of 777.20 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 139305985
• Molecular Formula: C35H38ClF5N10O3
• Molecular Weight: 777.20 g/mol
• Exact Mass: 776.27
• IUPAC Name: [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cn(C3CC3)nn2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
• InChI: InChI=1S/C35H38ClF5N10O3/c1-33(2,3)14-15-43-31(42)50(30(52)21-6-4-20(5-7-21)25-17-49(48-47-25)23-9-10-23)27(18-54-32(53)46-34(12-13-34)35(39,40)41)22-8-11-24(36)26(16-22)51-29(28(37)38)44-19-45-51/h4-8,11,16-17,19,23,27-28H,9-10,12-15,18H2,1-3H3,(H2,42,43)(H,46,53)/t27-/m1/s1
• InChIKey: NSGIQMBFUXJERH-HHHXNRCGSA-N
• XLogP: 7.21
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.20
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 139305985) is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cn(C3CC3)nn2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.

What is the InChIKey of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is NSGIQMBFUXJERH-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H38ClF5N10O3/c1-33(2,3)14-15-43-31(42)50(30(52)21-6-4-20(5-7-21)25-17-49(48-47-25)23-9-10-23)27(18-54-32(53)46-34(12-13-34)35(39,40)41)22-8-11-24(36)26(16-22)51-29(28(37)38)44-19-45-51/h4-8,11,16-17,19,23,27-28H,9-10,12-15,18H2,1-3H3,(H2,42,43)(H,46,53)/t27-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 777.20 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropyltriazol-4-yl)benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 139305985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).