tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid

C32H39N5O4 — CID 66699224

IUPACtert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid
SMILESCOc1cncc(-c2ccc(C(C)(c3ccc(-c4noc(C(C)(C)N(C(=O)O)C(C)(C)C)n4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C32H39N5O4/c1-20(2)32(8,24-13-10-21(11-14-24)23-16-25(40-9)19-33-17-23)26-15-12-22(18-34-26)27-35-28(41-36-27)31(6,7)37(29(38)39)30(3,4)5/h10-20H,1-9H3,(H,38,39)
InChIKeyAKZPQGYCCOLGRT-UHFFFAOYSA-N
MW557.70 g/mol
LogP7.18
Rot. Bonds8

About tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid

tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid (PubChem CID 66699224) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid
PubChem CID66699224
Molecular FormulaC32H39N5O4
Molecular Weight557.70 g/mol
Exact Mass557.30
IUPAC Nametert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid
SMILESCOc1cncc(-c2ccc(C(C)(c3ccc(-c4noc(C(C)(C)N(C(=O)O)C(C)(C)C)n4)cn3)C(C)C)cc2)c1
InChIInChI=1S/C32H39N5O4/c1-20(2)32(8,24-13-10-21(11-14-24)23-16-25(40-9)19-33-17-23)26-15-12-22(18-34-26)27-35-28(41-36-27)31(6,7)37(29(38)39)30(3,4)5/h10-20H,1-9H3,(H,38,39)
InChIKeyAKZPQGYCCOLGRT-UHFFFAOYSA-N
XLogP7.18
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid
CID 134205414
2-[6-[4-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol
CID 25212572
3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole
CID 12015518
2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide
CID 71127016
4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 138667689
4-chloro-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]benzamide
CID 134337628
ethyl 3-chloro-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrobutanoate
CID 15422985
methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate
CID 171698039
(2S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]propanoic acid
CID 167843922
N-(1-amino-2,4-dimethylpentan-2-yl)-5-(4-methoxyphenyl)pyridine-3-carboxamide;dihydrochloride
CID 119598143
tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 56770452
(2R)-2-(4-tert-butylphenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 97267380

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid (CID 66699224) is tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid is COc1cncc(-c2ccc(C(C)(c3ccc(-c4noc(C(C)(C)N(C(=O)O)C(C)(C)C)n4)cn3)C(C)C)cc2)c1.
What is the InChIKey of tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid?
The InChIKey is AKZPQGYCCOLGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-20(2)32(8,24-13-10-21(11-14-24)23-16-25(40-9)19-33-17-23)26-15-12-22(18-34-26)27-35-28(41-36-27)31(6,7)37(29(38)39)30(3,4)5/h10-20H,1-9H3,(H,38,39).
What are the key properties of tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid?
tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid has a molecular weight of 557.70 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[3-[6-[2-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 66699224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).