[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate

C33H38ClF2N9O3 — CID 138551819

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C33H38ClF2N9O3/c1-31(2,3)17-33(22-10-7-19(8-11-22)21-14-40-44(15-21)28(35)36)27(46)45(29(37)41-33)25(16-48-30(47)42-32(4,5)6)20-9-12-24(34)23(13-20)26-38-18-39-43-26/h7-15,18,25,28H,16-17H2,1-6H3,(H2,37,41)(H,42,47)(H,38,39,43)/t25-,33-/m1/s1
InChIKeyDWXUAYCYDSFTFG-INJOXJOKSA-N
MW682.18 g/mol
LogP6.44
Rot. Bonds9

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate (PubChem CID 138551819) has the molecular formula C33H38ClF2N9O3 and a molecular weight of 682.18 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate
PubChem CID138551819
Molecular FormulaC33H38ClF2N9O3
Molecular Weight682.18 g/mol
Exact Mass681.28
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C33H38ClF2N9O3/c1-31(2,3)17-33(22-10-7-19(8-11-22)21-14-40-44(15-21)28(35)36)27(46)45(29(37)41-33)25(16-48-30(47)42-32(4,5)6)20-9-12-24(34)23(13-20)26-38-18-39-43-26/h7-15,18,25,28H,16-17H2,1-6H3,(H2,37,41)(H,42,47)(H,38,39,43)/t25-,33-/m1/s1
InChIKeyDWXUAYCYDSFTFG-INJOXJOKSA-N
XLogP6.44
TPSA156.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.18
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-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-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate (CID 138551819) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?
The InChIKey is DWXUAYCYDSFTFG-INJOXJOKSA-N. The full InChI is InChI=1S/C33H38ClF2N9O3/c1-31(2,3)17-33(22-10-7-19(8-11-22)21-14-40-44(15-21)28(35)36)27(46)45(29(37)41-33)25(16-48-30(47)42-32(4,5)6)20-9-12-24(34)23(13-20)26-38-18-39-43-26/h7-15,18,25,28H,16-17H2,1-6H3,(H2,37,41)(H,42,47)(H,38,39,43)/t25-,33-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate has a molecular weight of 682.18 g/mol, XLogP of 6.44, 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-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 138551819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).