[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid

C28H36FN5O5 — CID 152750290

IUPAC[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid
SMILESCCCC[C@@H]([C@@H](O)C(=O)NCc1cccnc1)N(C(=O)O)[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C
InChIInChI=1S/C28H36FN5O5/c1-5-6-9-21(24(35)25(36)31-17-18-8-7-14-30-16-18)34(27(37)38)22(28(2,3)4)15-23-32-33-26(39-23)19-10-12-20(29)13-11-19/h7-8,10-14,16,21-22,24,35H,5-6,9,15,17H2,1-4H3,(H,31,36)(H,37,38)/t21-,22+,24+/m0/s1
InChIKeyGJGYDHISEAHUGK-WMTXJRDZSA-N
MW541.62 g/mol
LogP4.44
Rot. Bonds12

About [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid

[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid (PubChem CID 152750290) has the molecular formula C28H36FN5O5 and a molecular weight of 541.62 g/mol. Its IUPAC name is [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid
PubChem CID152750290
Molecular FormulaC28H36FN5O5
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC Name[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid
SMILESCCCC[C@@H]([C@@H](O)C(=O)NCc1cccnc1)N(C(=O)O)[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C
InChIInChI=1S/C28H36FN5O5/c1-5-6-9-21(24(35)25(36)31-17-18-8-7-14-30-16-18)34(27(37)38)22(28(2,3)4)15-23-32-33-26(39-23)19-10-12-20(29)13-11-19/h7-8,10-14,16,21-22,24,35H,5-6,9,15,17H2,1-4H3,(H,31,36)(H,37,38)/t21-,22+,24+/m0/s1
InChIKeyGJGYDHISEAHUGK-WMTXJRDZSA-N
XLogP4.44
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 50848268
2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)butanamide
CID 25252601
(2S)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 40624060
2-ethyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]butanamide
CID 110319098
N-[(2R)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-yl]-N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 159284093
[(3S)-1-cyano-1,2-dioxoheptan-3-yl]-[(2R)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamic acid
CID 87987920
(dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid
CID 69236719
N-[(4-fluorophenyl)methyl]-2-phenyl-3-pyridin-3-ylpropanamide
CID 110409718
N-benzyl-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110333973
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenoxyacetamide
CID 110319129
(2S)-2-[[2-(4-fluorophenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)propanamide
CID 110347875
5-phenyl-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431716

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid?
The IUPAC name of [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid (CID 152750290) is [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid is CCCC[C@@H]([C@@H](O)C(=O)NCc1cccnc1)N(C(=O)O)[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C.
What is the InChIKey of [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid?
The InChIKey is GJGYDHISEAHUGK-WMTXJRDZSA-N. The full InChI is InChI=1S/C28H36FN5O5/c1-5-6-9-21(24(35)25(36)31-17-18-8-7-14-30-16-18)34(27(37)38)22(28(2,3)4)15-23-32-33-26(39-23)19-10-12-20(29)13-11-19/h7-8,10-14,16,21-22,24,35H,5-6,9,15,17H2,1-4H3,(H,31,36)(H,37,38)/t21-,22+,24+/m0/s1.
What are the key properties of [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid?
[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid has a molecular weight of 541.62 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid is sourced from PubChem (CID 152750290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).