[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C34H34ClF3N8O4 — CID 138552199

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cccc(=O)[nH]3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C34H34ClF3N8O4/c1-31(2,3)17-33(22-10-7-20(8-11-22)24-5-4-6-27(47)42-24)28(48)46(29(39)43-33)26(16-50-30(49)44-32(13-14-32)34(36,37)38)21-9-12-23(35)25(15-21)45-19-40-18-41-45/h4-12,15,18-19,26H,13-14,16-17H2,1-3H3,(H2,39,43)(H,42,47)(H,44,49)/t26-,33-/m1/s1
InChIKeySRZALQJMWXNPDC-UTONBFNKSA-N
MW711.15 g/mol
LogP5.63
Rot. Bonds9

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138552199) has the molecular formula C34H34ClF3N8O4 and a molecular weight of 711.15 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID138552199
Molecular FormulaC34H34ClF3N8O4
Molecular Weight711.15 g/mol
Exact Mass710.23
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cccc(=O)[nH]3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C34H34ClF3N8O4/c1-31(2,3)17-33(22-10-7-20(8-11-22)24-5-4-6-27(47)42-24)28(48)46(29(39)43-33)26(16-50-30(49)44-32(13-14-32)34(36,37)38)21-9-12-23(35)25(15-21)45-19-40-18-41-45/h4-12,15,18-19,26H,13-14,16-17H2,1-3H3,(H2,39,43)(H,42,47)(H,44,49)/t26-,33-/m1/s1
InChIKeySRZALQJMWXNPDC-UTONBFNKSA-N
XLogP5.63
TPSA160.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.15
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate 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-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138552199) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cccc(=O)[nH]3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3cncn3)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is SRZALQJMWXNPDC-UTONBFNKSA-N. The full InChI is InChI=1S/C34H34ClF3N8O4/c1-31(2,3)17-33(22-10-7-20(8-11-22)24-5-4-6-27(47)42-24)28(48)46(29(39)43-33)26(16-50-30(49)44-32(13-14-32)34(36,37)38)21-9-12-23(35)25(15-21)45-19-40-18-41-45/h4-12,15,18-19,26H,13-14,16-17H2,1-3H3,(H2,39,43)(H,42,47)(H,44,49)/t26-,33-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 711.15 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 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-(6-oxo-1H-pyridin-2-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138552199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).