[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate

C34H40ClF4N9O3 — CID 139305335

IUPAC[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC(C)(C)C)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C34H40ClF4N9O3/c1-33(2,3)13-14-41-31(40)47(29(49)21-9-7-20(8-10-21)23-16-43-46(17-23)30(38)39)26(18-51-32(50)45-34(4,5)6)22-11-12-24(35)25(15-22)48-28(27(36)37)42-19-44-48/h7-12,15-17,19,26-27,30H,13-14,18H2,1-6H3,(H2,40,41)(H,45,50)/t26-/m1/s1
InChIKeyOGNJBHBVFPLWPB-AREMUKBSSA-N
MW734.20 g/mol
LogP7.58
Rot. Bonds11

About [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate (PubChem CID 139305335) has the molecular formula C34H40ClF4N9O3 and a molecular weight of 734.20 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate
PubChem CID139305335
Molecular FormulaC34H40ClF4N9O3
Molecular Weight734.20 g/mol
Exact Mass733.29
IUPAC Name[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC(C)(C)C)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C34H40ClF4N9O3/c1-33(2,3)13-14-41-31(40)47(29(49)21-9-7-20(8-10-21)23-16-43-46(17-23)30(38)39)26(18-51-32(50)45-34(4,5)6)22-11-12-24(35)25(15-22)48-28(27(36)37)42-19-44-48/h7-12,15-17,19,26-27,30H,13-14,18H2,1-6H3,(H2,40,41)(H,45,50)/t26-/m1/s1
InChIKeyOGNJBHBVFPLWPB-AREMUKBSSA-N
XLogP7.58
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.20
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate (CID 139305335) is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate is CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC(C)(C)C)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-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate?
The InChIKey is OGNJBHBVFPLWPB-AREMUKBSSA-N. The full InChI is InChI=1S/C34H40ClF4N9O3/c1-33(2,3)13-14-41-31(40)47(29(49)21-9-7-20(8-10-21)23-16-43-46(17-23)30(38)39)26(18-51-32(50)45-34(4,5)6)22-11-12-24(35)25(15-22)48-28(27(36)37)42-19-44-48/h7-12,15-17,19,26-27,30H,13-14,18H2,1-6H3,(H2,40,41)(H,45,50)/t26-/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-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate?
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate has a molecular weight of 734.20 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 139305335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).