[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate

C35H39ClF2N8O3 — CID 138551801

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3ccccn3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C35H39ClF2N8O3/c1-33(2,3)19-35(23-13-10-21(11-14-23)25-9-7-8-16-40-25)30(47)45(31(39)43-35)27(18-49-32(48)44-34(4,5)6)22-12-15-24(36)26(17-22)46-29(28(37)38)41-20-42-46/h7-17,20,27-28H,18-19H2,1-6H3,(H2,39,43)(H,44,48)/t27-,35-/m1/s1
InChIKeyPVHLNTJIIZEGRI-QYTMHSNXSA-N
MW693.20 g/mol
LogP6.97
Rot. Bonds9

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate (PubChem CID 138551801) has the molecular formula C35H39ClF2N8O3 and a molecular weight of 693.20 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate
PubChem CID138551801
Molecular FormulaC35H39ClF2N8O3
Molecular Weight693.20 g/mol
Exact Mass692.28
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3ccccn3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C35H39ClF2N8O3/c1-33(2,3)19-35(23-13-10-21(11-14-23)25-9-7-8-16-40-25)30(47)45(31(39)43-35)27(18-49-32(48)44-34(4,5)6)22-12-15-24(36)26(17-22)46-29(28(37)38)41-20-42-46/h7-17,20,27-28H,18-19H2,1-6H3,(H2,39,43)(H,44,48)/t27-,35-/m1/s1
InChIKeyPVHLNTJIIZEGRI-QYTMHSNXSA-N
XLogP6.97
TPSA140.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.20
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate (CID 138551801) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate is CC(C)(C)C[C@]1(c2ccc(-c3ccccn3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate?
The InChIKey is PVHLNTJIIZEGRI-QYTMHSNXSA-N. The full InChI is InChI=1S/C35H39ClF2N8O3/c1-33(2,3)19-35(23-13-10-21(11-14-23)25-9-7-8-16-40-25)30(47)45(31(39)43-35)27(18-49-32(48)44-34(4,5)6)22-12-15-24(36)26(17-22)46-29(28(37)38)41-20-42-46/h7-17,20,27-28H,18-19H2,1-6H3,(H2,39,43)(H,44,48)/t27-,35-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate?
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate has a molecular weight of 693.20 g/mol, XLogP of 6.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 138551801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).