[(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

C28H36F6N6O4 — CID 162578707

IUPAC[(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](CN1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC1)C(C)(C)C)[C@H](O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C28H36F6N6O4/c1-5-6-7-19(23(41)24(42)38-22-8-9-36-39-22)37-25(43)44-21(26(2,3)4)14-40-13-20(35-15-40)16-10-17(27(29,30)31)12-18(11-16)28(32,33)34/h8-13,19,21,23,35,41H,5-7,14-15H2,1-4H3,(H,37,43)(H2,36,38,39,42)/t19-,21+,23-/m0/s1
InChIKeyAGWQKXYNXJBYCQ-WPYKKVEZSA-N
MW634.62 g/mol
LogP5.31
Rot. Bonds11

About [(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

[(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (PubChem CID 162578707) has the molecular formula C28H36F6N6O4 and a molecular weight of 634.62 g/mol. Its IUPAC name is [(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
PubChem CID162578707
Molecular FormulaC28H36F6N6O4
Molecular Weight634.62 g/mol
Exact Mass634.27
IUPAC Name[(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](CN1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC1)C(C)(C)C)[C@H](O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C28H36F6N6O4/c1-5-6-7-19(23(41)24(42)38-22-8-9-36-39-22)37-25(43)44-21(26(2,3)4)14-40-13-20(35-15-40)16-10-17(27(29,30)31)12-18(11-16)28(32,33)34/h8-13,19,21,23,35,41H,5-7,14-15H2,1-4H3,(H,37,43)(H2,36,38,39,42)/t19-,21+,23-/m0/s1
InChIKeyAGWQKXYNXJBYCQ-WPYKKVEZSA-N
XLogP5.31
TPSA131.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 55.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate with MolForge

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Related Compounds

[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(2S)-3,3-dimethyl-1-[4-(4-methylphenyl)imidazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 158788890
[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 161092376
[(2R)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 10232991
[(2S)-3,3-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 10166544
[(3S)-4,4-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl] N-[(3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 59752254
[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate
CID 67567415
[(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 142212386
[(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate
CID 142212276
[(2S)-1-[4-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-yl]-3,3-dimethylbutan-2-yl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid
CID 87987275
2-ethyl-N-(1H-pyrazol-5-yl)hexanamide
CID 61393178
[(2S)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[2,3-dioxo-3-(1H-pyrazol-5-ylamino)propyl]carbamate
CID 142212396
[(1S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropyl]-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamic acid
CID 87987418

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The IUPAC name of [(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (CID 162578707) is [(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The canonical SMILES for [(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](CN1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC1)C(C)(C)C)[C@H](O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of [(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The InChIKey is AGWQKXYNXJBYCQ-WPYKKVEZSA-N. The full InChI is InChI=1S/C28H36F6N6O4/c1-5-6-7-19(23(41)24(42)38-22-8-9-36-39-22)37-25(43)44-21(26(2,3)4)14-40-13-20(35-15-40)16-10-17(27(29,30)31)12-18(11-16)28(32,33)34/h8-13,19,21,23,35,41H,5-7,14-15H2,1-4H3,(H,37,43)(H2,36,38,39,42)/t19-,21+,23-/m0/s1.
What are the key properties of [(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
[(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate has a molecular weight of 634.62 g/mol, XLogP of 5.31, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydroimidazol-3-yl]-3,3-dimethylbutan-2-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 162578707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).